Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
79 | Takeshi Yamazaki, Andriy Kovalenko 0001 |
Theoretical Study of Pressure and Cosolvent Effects on the Solvation Structure of Staphylococcal Nuclease. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICMENS ![In: 2005 International Conference on MEMS, NANO, and Smart Systems (ICMENS 2005), 24-27 July 2005, Banff, Alberta, Canada, pp. 214-215, 2005, IEEE Computer Society, 0-7695-2398-6. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
57 | Franz Waibl, Johannes Kraml, Monica L. Fernández-Quintero, Johannes R. Loeffler, Klaus R. Liedl |
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 36(2), pp. 101-116, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
57 | Hwanho Choi, Hongsuk Kang, Hwangseo Park |
New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 5, pp. 8, 2013. The full citation details ...](Pics/full.jpeg) |
2013 |
DBLP DOI BibTeX RDF |
|
48 | Giovanni Cincilla, David Vidal, Miquel Pons |
An improved scoring function for suboptimal polar ligand complexes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 23(3), pp. 143-152, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
Solvation, Drug design, Virtual screening, Docking, Scoring function |
48 | Mohamed Zerara, Jürgen Brickmann, Robert Kretschmer, Thomas E. Exner |
Parameterization of an empirical model for the prediction of n -octanol, alkane and cyclohexane/water as well as brain/blood partition coefficients. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 23(2), pp. 105-111, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
Solvation and transfer free energies, Hydrophobic effect, Hydrophobic interaction, Brain/blood barrier, Octanol/water, Alkane/water, Cyclohexane/water, LogP |
48 | Wenqi Zhao, Guoliang Xu, Chandrajit L. Bajaj |
An algebraic spline model of molecular surfaces. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symposium on Solid and Physical Modeling ![In: Proceedings of the 2007 ACM Symposium on Solid and Physical Modeling, Beijing, China, June 4-6, 2007, pp. 297-302, 2007, ACM, 978-1-59593-666-0. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
Bernstein-Bezier basis, energetics, polynomial splines, prismatic scaffolds, solvation, error bounds, rate of convergence, molecular surfaces |
38 | Yuchen Sun, Xibing He, Tingjun Hou, Lianjin Cai, Viet Hoang Man, Junmei Wang |
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(14), pp. 1334-1346, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
38 | Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green Jr. |
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(3), pp. 433-446, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
38 | Johannes Kraml, Florian Hofer 0002, Anna S. Kamenik, Franz Waibl, Ursula Kahler, Michael Schauperl, Klaus R. Liedl |
Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(8), pp. 3843-3853, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
|
38 | Sergey Gusarov, Bhalchandra S. Pujari, Andriy Kovalenko 0001 |
Efficient treatment of solvation shells in 3D molecular theory of solvation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 33(17), pp. 1478-1494, 2012. The full citation details ...](Pics/full.jpeg) |
2012 |
DBLP DOI BibTeX RDF |
|
38 | Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar |
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 24(4), pp. 317-333, 2010. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
|
38 | Hongsuk Kang, Hwanho Choi, Hwangseo Park |
Prediction of Molecular Solvation Free Energy Based on the Optimization of Atomic Solvation Parameters with Genetic Algorithm. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 47(2), pp. 509-514, 2007. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
38 | Quan Zhu, Ke-Xiang Fu, Xiang-Yuan Li, Zhen Gong, Jian-Yi Ma |
Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 26(4), pp. 399-409, 2005. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
38 | Xiang-Yuan Li, Ke-Xiang Fu |
Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 25(4), pp. 500-509, 2004. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
28 | V. P. Voloshin, Alexey V. Anikeenko, Nikolai N. Medvedev, Alfons Geiger, D. Stoyan |
Hydration Shells in Voronoi Tessellations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ISVD ![In: Seventh International Symposium on Voronoi Diagrams in Science and Engineering, ISVD 2010, Quebec, Canada, June 28-30, 2010, pp. 254-259, 2010, IEEE Computer Society, 978-0-7695-4112-9. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
topological neighbors, shell volume, solvation shell, Voronoi tessellation |
28 | Kang-Ping Liu, Jinn-Moon Yang |
A Gaussian Evolutionary Method for Predicting Protein-Protein Interaction Sites. ![Search on Bibsonomy](Pics/bibsonomy.png) |
EvoBIO ![In: Evolutionary Computation,Machine Learning and Data Mining in Bioinformatics, 5th European Conference, EvoBIO 2007, Valencia, Spain, April 11-13, 2007, Proceedings, pp. 143-154, 2007, Springer, 978-3-540-71782-9. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
Atomic solvation parameter, Gaussian evolutionary method, protein-protein binding site, protein-protein interactions |
20 | Rezaul Alam Chowdhury, Chandrajit L. Bajaj |
Multi-level grid algorithms for faster molecular energetics. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symposium on Solid and Physical Modeling ![In: ACM Symposium on Solid and Physical Modeling, Proceedings of the 15th ACM Symposium on Solid and Physical Modeling, SPM 2010, Haifa, Israel, September 1-3, 2010, pp. 147-152, 2010, ACM, 978-1-60558-984-8. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
|
20 | Md. Afroz Alam, Pradeep Kumar Naik |
Molecular modelling evaluation of the cytotoxic activity of podophyllotoxin analogues. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 23(4), pp. 209-225, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
Podophyllotoxin, Prime/MM-GBSA, Virtual screening, Molecular docking |
20 | Chandrajit L. Bajaj, Guoliang Xu, Qin Zhang 0005 |
Higher-Order Level-Set Method and Its Application in Biomolecular Surfaces Construction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Sci. Technol. ![In: J. Comput. Sci. Technol. 23(6), pp. 1026-1036, 2008. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
higher-order spline level-set, geometric partial differential equation, biomolecular surface |
20 | Russell Brown, Ilya Sharapov |
High-Scalability Parallelization of a Molecular Modeling Application: Performance and Productivity Comparison Between OpenMP and MPI Implementations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Int. J. Parallel Program. ![In: Int. J. Parallel Program. 35(5), pp. 441-458, 2007. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
Parallel programming, MPI, OpenMP, Molecular modeling |
20 | Christopher M. Wood, H. J. Kadim |
A Study of Protein Secondary Structure Hydrogen Bonds under Oxidizing Conditions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
FBIT ![In: Frontiers in the Convergence of Bioscience and Information Technologies 2007, FBIT 2007, Jeju Island, Korea, October 11-13, 2007, pp. 125-128, 2007, IEEE Computer Society, 978-0-7695-2999-8. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
20 | Susan Jones, Yoichi Mukarami |
Patch Prediction of Protein Interaction Sites: Validation of a Scoring Function for an Online Server. ![Search on Bibsonomy](Pics/bibsonomy.png) |
BIRD ![In: Bioinformatics Research and Development, First International Conference, BIRD 2007, Berlin, Germany, March 12-14, 2007, Proceedings, pp. 303-313, 2007, Springer, 978-3-540-71232-9. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
homodimer, acessible surface area, prediction, protein-protein interaction, surface patch |
20 | Zhifeng Yun, Samuel J. Keasler, Maoyuan Xie, Zhou Lei, Gabrielle Allen |
An Innovative Simulation Approach for Water Mediated Attraction Based on Grid Computing. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IMSCCS ![In: Proceeding of the Second International Multi-Symposium of Computer and Computational Sciences (IMSCCS 2007), August 13-15, 2007, The University of Iowa, Iowa City, Iowa, USA, pp. 204-211, 2007, IEEE Computer Society, 0-7695-3039-7. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
20 | Michela Taufer, Chahm An, Andreas Kerstens, Charles L. Brooks III |
Predictor@Home: A "Protein Structure Prediction Supercomputer' Based on Global Computing. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Trans. Parallel Distributed Syst. ![In: IEEE Trans. Parallel Distributed Syst. 17(8), pp. 786-796, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
Global computing paradigm, public resources, protein conformational sampling, Monte Carlo simulations, molecular dynamics |
20 | A. Asthana, A. K. Chowdhury, A. K. Das, B. L. Tembe |
Model Dependence of Solvent Separated Sodium Chloride Ion Pairs in Water-DMSO Mixtures. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (3) ![In: Computational Science - ICCS 2006, 6th International Conference, Reading, UK, May 28-31, 2006, Proceedings, Part III, pp. 161-167, 2006, Springer, 3-540-34383-0. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
20 | Margarita Albertí, Antonio Laganà, Fernando Pirani, Massimiliano Porrini, David Cappelletti |
Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (1) ![In: Computational Science and Its Applications - ICCSA 2006, International Conference, Glasgow, UK, May 8-11, 2006, Proceedings, Part I, pp. 721-730, 2006, Springer, 3-540-34070-X. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
20 | Benjamin Almeida, Reema Mahajan, Dieter Kranzlmüller, Jens Volkert, Siegfried Höfinger |
Probing the Applicability of Polarizable Force-Field Molecular Dynamics for Parallel Architectures: A Comparison of Digital MPI with LAM-MPI and MPICH2. ![Search on Bibsonomy](Pics/bibsonomy.png) |
PVM/MPI ![In: Recent Advances in Parallel Virtual Machine and Message Passing Interface, 12th European PVM/MPI Users' Group Meeting, Sorrento, Italy, September 18-21, 2005, Proceedings, pp. 433-440, 2005, Springer, 3-540-29009-5. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
Polarizable Force Fields, LAM-MPI, MPI, Molecular Dynamics, MPICH2 |
20 | Michela Taufer, Chahm An, Andreas Kerstens, Charles L. Brooks III |
Predictor@Home: A "Protein Structure Prediction Supercomputer" Based on Public-Resource Computing. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IPDPS ![In: 19th International Parallel and Distributed Processing Symposium (IPDPS 2005), CD-ROM / Abstracts Proceedings, 4-8 April 2005, Denver, CO, USA, 2005, IEEE Computer Society, 0-7695-2312-9. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
20 | Anna Shumilina |
A Fast Method for Determination of Solvent-Exposed Atoms and Its Possible Applications for Implicit Solvent Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (1) ![In: Computational Science and Its Applications - ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings, Part I, pp. 1075-1082, 2005, Springer, 3-540-25860-4. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
20 | Andriy Kovalenko 0001 |
Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICMENS ![In: 2004 International Conference on MEMS, NANO, and Smart Systems (ICMENS 2004), 25-27 August 2004, Banff, Alberta, Canada, pp. 166-171, 2004, IEEE Computer Society, 0-7695-2189-4. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
20 | Jon M. Sorenson, Teresa Head-Gordon |
Matching simulation and experiment (extended abstract): a new simplified model for simulating protein folding. ![Search on Bibsonomy](Pics/bibsonomy.png) |
RECOMB ![In: Proceedings of the Fourth Annual International Conference on Computational Molecular Biology, RECOMB 2000, Tokyo, Japan, April 8-11, 2000, pp. 273-282, 2000, ACM, 1-58113-186-0. The full citation details ...](Pics/full.jpeg) |
2000 |
DBLP DOI BibTeX RDF |
|
19 | Daniel R. Roe, Bernard R. Brooks |
MPI-parallelization of the grid inhomogeneous solvation theory calculation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 45(10), pp. 633-637, April 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
19 | Jorge M. C. Marques, Frederico V. Prudente |
Structure and Thermodynamics of Li+Arn Clusters beyond the Second Solvation Shell. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Symmetry ![In: Symmetry 16(2), pp. 229, February 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
19 | José Ferraz-Caetano, Filipe Teixeira, Dthenifer Cordeiro Santana |
Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 64(7), pp. 2250-2262, 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
19 | Wei Dou 0010, Minhong Chen, Shenggao Zhou |
Fast iterative method for local steric Poisson-Boltzmann theories in biomolecular solvation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 291, pp. 108808, October 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Ali Ghiami-Shomami, Christof Hättig |
Performance of the COSMO solvation model for photoacidity and basicity in water. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(24), pp. 1941-1955, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Myung Keun Cho, Song-Ho Chong, Sihyun Ham, Seokmin Shin |
Comparing the influence of explicit and implicit solvation models on site-specific thermodynamic stability of proteins. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(25), pp. 1976-1985, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Pradip Si, Ajay Jayanth, Oliviero Andreussi |
Soft-sphere continuum solvation models for nonaqueous solvents. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 45(11), pp. 719-737, April 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Aleksandar Lazaric, Viren Pattni, Kaprao Fuegner, Arieh Ben-Naim, Matthias Heyden |
Solvation free energy arithmetic for small organic molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(13), pp. 1263-1277, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Sergei F. Vyboishchikov |
A quick solvation energy estimator based on electronegativity equalization. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(3), pp. 307-318, January 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Michal Bosy, Matthew W. Scroggs, Timo Betcke, Erik Burman, Christopher D. Cooper |
Coupling finite and boundary element methods to solve the Poisson-Boltzmann equation for electrostatics in molecular solvation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 45(11), pp. 787-797, April 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Siqin Cao, Michael L. Kalin, Xuhui Huang |
EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(17), pp. 1536-1549, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Rabindranath Lo, Anna Masínová, Maximilián Lamanec, Dana Nachtigallova, Pavel Hobza |
The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(3), pp. 329-333, January 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Ray Zirui Zhang, Li-Tien Cheng |
Binary Level Set Method for Variational Implicit Solvation Model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SIAM J. Sci. Comput. ![In: SIAM J. Sci. Comput. 45(5), pp. 618-, October 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Diship Srivastava, Niladri Patra |
Telescoping-Solvation-Box Protocol-Based Umbrella Sampling Method for Potential Mean Force Estimation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(19), pp. 6109-6117, October 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Jiaqi Liu, Jian Wan 0004, Yanliang Ren, Xubo Shao, Xin Xu 0004, Li Rao 0001 |
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(15), pp. 4850-4863, August 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Sergei F. Vyboishchikov |
Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(20), pp. 6283-6292, October 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Emília P. Barros, Benjamin Ries, Candide Champion, Salomé Rieder, Sereina Riniker |
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(6), pp. 1794-1805, March 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Jie Ding, Zhongming Wang, Shenggao Zhou |
Energy dissipative and positivity preserving schemes for large-convection ion transport with steric and solvation effects. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Phys. ![In: J. Comput. Phys. 488, pp. 112206, September 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Zhan Chen, Yuanzhen Shao |
A new approach to constrained total variation solvation models and the study of solute-solvent interface profiles. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Math. Appl. ![In: Comput. Math. Appl. 130, pp. 119-136, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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19 | Orion Archer Cohen, Hugo MacDermott-Opeskin, Lauren Lee, Tingzheng Hou, Kara D. Fong, Ryan Kingsbury, Jingyang Wang, Kristin A. Persson |
SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Open Source Softw. ![In: J. Open Source Softw. 8(83), pp. 5183, March 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
19 | Dario Vassetti, Frédéric Labat |
Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(20), pp. 1372-1387, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
19 | Leighton Wilson, Robert Krasny, Tyler Luchko |
Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut-offs. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(18), pp. 1251-1270, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
19 | Sergio A. Rodriguez, Jasmine Vy Tran, Spencer J. Sabatino, Andrew S. Paluch |
Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 36(9), pp. 687-705, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
19 | Andreas H. Göller |
Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 36(11), pp. 805-824, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
19 | Kaycee Low, Michelle L. Coote, Ekaterina I. Izgorodina |
Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(22), pp. 5457-5470, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
19 | Dongdong Zhang, Song Xia, Yingkai Zhang |
Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic Feature-Based Graph Neural Network with Transfer Learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(8), pp. 1840-1848, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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19 | Yuanzhen Shao, Elizabeth Hawkins, Kai Wang, Zhan Chen |
A constrained variational model of biomolecular solvation and its numerical implementation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Math. Appl. ![In: Comput. Math. Appl. 107, pp. 17-28, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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19 | Bo Li 0078, Zhengfang Zhang, Shenggao Zhou |
The Calculus of Boundary Variations and the Dielectric Boundary Force in the Poisson-Boltzmann Theory for Molecular Solvation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Nonlinear Sci. ![In: J. Nonlinear Sci. 31(5), pp. 89, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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19 | Elizabeth Hawkins, Yuanzhen Shao, Zhan Chen |
New variational analysis on the sharp interface of multiscale implicit solvation: general expressions and applications. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Commun. Inf. Syst. ![In: Commun. Inf. Syst. 21(1), pp. 37-64, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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19 | Sergei F. Vyboishchikov, Alexander A. Voityuk |
Fast non-iterative calculation of solvation energies for water and non-aqueous solvents. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(17), pp. 1184-1194, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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19 | Alexei M. Nikitin, Vladislava Milchevskaya, Alexander Lyubartsev |
To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(11), pp. 787-792, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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19 | Miquel Garcia-Ratés, Ute Becker, Frank Neese |
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(27), pp. 1959-1973, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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19 | Sergei F. Vyboishchikov, Alexander A. Voityuk |
Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(9), pp. 4544-4553, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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19 | Yashaswi Pathak, Sarvesh Mehta, U. Deva Priyakumar |
Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(2), pp. 689-698, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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19 | Ramin Ansari, Amirata Ghorbani |
Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2105.02048, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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19 | Minhong Chen, Wei Dou 0010, Shenggao Zhou |
Fast Newton Iterative Method for Local Steric Poisson-Boltzmann Theories in Biomolecular Solvation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2111.00834, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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19 | Zirui Zhang, Li-Tien Cheng |
Binary Level Set Method for Variational Implicit Solvation Model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2110.12815, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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19 | Peiyuan Gao, Xiu Yang, Yu-Hang Tang, Muqing Zheng, Amity Anderson, Vijayakumar Murugesan, Aaron Hollas, Wei Wang |
Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2106.08146, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP BibTeX RDF |
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19 | Hyuntae Lim, YounJoon Jung |
MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 13(1), pp. 56, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
19 | Lieyang Chen |
Machine Learning and Solvation Theory for Drug Discovery. ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2021 |
RDF |
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19 | Hocine Saadi, Nadia Nouali-Taboudjemat, Abdellatif Rahmoun, Baldomero Imbernon, Horacio Emilio Pérez Sánchez, José M. Cecilia |
Efficient GPU-based parallelization of solvation calculation for the blind docking problem. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Supercomput. ![In: J. Supercomput. 76(3), pp. 1980-1998, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Umberto Raucci, Fulvio Perrella, Greta Donati, Maria Zoppi, Alessio Petrone, Nadia Rega |
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(26), pp. 2228-2239, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Miquel Garcia-Ratés, Frank Neese |
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(9), pp. 922-939, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Alhadji Malloum, Jean Jules Fifen, Jeanet Conradie |
Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 41(1), pp. 21-30, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Davy Guan, Raymond Lui, Slade Matthews |
LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(5), pp. 511-522, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Andreas Mecklenfeld, Gabriele Raabe |
Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(1), pp. 71-82, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Alexei M. Nikitin |
Non-zero Lennard-Jones parameters for the Toukan-Rahman water model: more accurate calculations of the solvation free energy of organic substances. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(4), pp. 437-441, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | William J. Zamora, Silvana Pinheiro, Kilian German, Clara Pérez-Ràfols, Carles Curutchet, F. Javier Luque |
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(4), pp. 443-451, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Vikram Khanna, Jacob I. Monroe, Michael F. Doherty, Baron Peters |
Performing solvation free energy calculations in LAMMPS using the decoupling approach. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(6), pp. 641-646, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Brian Olson, Anthony Cruz-Balberdy, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Steven Ayoub, Tyler Luchko, Daniel J. McKay, Tom Kurtzman |
An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(12), pp. 1219-1228, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Jonathan A. Ouimet, Andrew S. Paluch |
Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 34(5), pp. 575-588, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Tobias Hüfner-Wulsdorf, Gerhard Klebe |
Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(3), pp. 1818-1832, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Vigneshwari Subramanian, Ekaterina Ratkova, David Palmer 0002, Ola Engkvist, Maxim V. Fedorov, Antonio Llinàs |
Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(6), pp. 2977-2988, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Johannes R. Loeffler, Monica L. Fernández-Quintero, Michael Schauperl, Klaus R. Liedl |
STACKED - Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(4), pp. 2304-2313, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Tobias Hüfner-Wulsdorf, Gerhard Klebe |
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(3), pp. 1409-1423, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Maria Cecilia Barrera, Miguel Jorge |
A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(3), pp. 1352-1367, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Anna S. Kamenik, Johannes Kraml, Florian Hofer 0002, Franz Waibl, Patrick K. Quoika, Ursula Kahler, Michael Schauperl, Klaus R. Liedl |
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(7), pp. 3508-3517, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Juan José Gamboa-Carballo, Anthuan Ferino-Pérez, Vijay Kumar Rana, Joëlle Levalois-Grützmacher, Sarra Gaspard, Luis Alberto Montero-Cabrera, Ulises Javier Jáuregui-Haza |
Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(4), pp. 2115-2125, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Julia Gebhardt, Matthias Kiesel, Sereina Riniker, Niels Hansen |
Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 60(11), pp. 5319-5330, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP DOI BibTeX RDF |
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19 | Hyuntae Lim, YounJoon Jung |
MLSolv-A: A Novel Machine Learning-Based Prediction of Solvation Free Energies from Pairwise Atomistic Interactions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2005.06182, 2020. The full citation details ...](Pics/full.jpeg) |
2020 |
DBLP BibTeX RDF |
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19 | Xiangyu Jia |
Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 40(32), pp. 2801-2809, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
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19 | Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko 0001 |
Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 33(11), pp. 965-971, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
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19 | Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko 0001 |
Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 33(6), pp. 605-611, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
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19 | Dipankar Roy, Andriy Kovalenko 0001 |
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 33(10), pp. 905-912, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
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19 | Chaoyu Quan, Benjamin Stamm, Yvon Maday |
A Domain Decomposition Method for the Poisson-Boltzmann Solvation Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SIAM J. Sci. Comput. ![In: SIAM J. Sci. Comput. 41(2), pp. B320-B350, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
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19 | Samuel T. Hutchinson, Rika Kobayashi |
Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 59(4), pp. 1338-1346, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
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19 | Shoichi Tanimoto, Norio Yoshida, Tsuyoshi Yamaguchi, Seiichiro L. Ten-no, Haruyuki Nakano |
Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 59(9), pp. 3770-3781, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
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19 | Alexey Aleksandrov, Fang-Yu Lin, Benoît Roux, Alexander D. MacKerell Jr. |
Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 39(22), pp. 1707-1719, 2018. The full citation details ...](Pics/full.jpeg) |
2018 |
DBLP DOI BibTeX RDF |
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19 | Bao Wang, Chengzhang Wang, Kedi Wu, Guo-Wei Wei 0001 |
Breaking the polar-nonpolar division in solvation free energy prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 39(4), pp. 217-233, 2018. The full citation details ...](Pics/full.jpeg) |
2018 |
DBLP DOI BibTeX RDF |
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