Search results for "Solvation"

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.	ICMENS	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.	J. Comput. Aided Mol. Des.	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.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
48	Giovanni Cincilla, David Vidal, Miquel Pons	An improved scoring function for suboptimal polar ligand complexes.	J. Comput. Aided Mol. Des.	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.	J. Comput. Aided Mol. Des.	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.	Symposium on Solid and Physical Modeling	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.	J. Comput. Chem.	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.	J. Chem. Inf. Model.	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.	J. Chem. Inf. Model.	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.	J. Comput. Chem.	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.	J. Comput. Aided Mol. Des.	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.	J. Chem. Inf. Model.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
28	V. P. Voloshin, Alexey V. Anikeenko, Nikolai N. Medvedev, Alfons Geiger, D. Stoyan	Hydration Shells in Voronoi Tessellations.	ISVD	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.	EvoBIO	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.	Symposium on Solid and Physical Modeling	2010	DBLP DOI BibTeX RDF
20	Md. Afroz Alam, Pradeep Kumar Naik	Molecular modelling evaluation of the cytotoxic activity of podophyllotoxin analogues.	J. Comput. Aided Mol. Des.	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.	J. Comput. Sci. Technol.	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.	Int. J. Parallel Program.	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.	FBIT	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.	BIRD	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.	IMSCCS	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.	IEEE Trans. Parallel Distributed Syst.	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.	International Conference on Computational Science (3)	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.	ICCSA (1)	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.	PVM/MPI	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.	IPDPS	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.	ICCSA (1)	2005	DBLP DOI BibTeX RDF
20	Andriy Kovalenko 0001	Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials.	ICMENS	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.	RECOMB	2000	DBLP DOI BibTeX RDF
19	Daniel R. Roe, Bernard R. Brooks	MPI-parallelization of the grid inhomogeneous solvation theory calculation.	J. Comput. Chem.	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.	Symmetry	2024	DBLP DOI BibTeX RDF
19	José Ferraz-Caetano, Filipe Teixeira, Dthenifer Cordeiro Santana	Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy.	J. Chem. Inf. Model.	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.	Comput. Phys. Commun.	2023	DBLP DOI BibTeX RDF
19	Ali Ghiami-Shomami, Christof Hättig	Performance of the COSMO solvation model for photoacidity and basicity in water.	J. Comput. Chem.	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.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
19	Pradip Si, Ajay Jayanth, Oliviero Andreussi	Soft-sphere continuum solvation models for nonaqueous solvents.	J. Comput. Chem.	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.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
19	Sergei F. Vyboishchikov	A quick solvation energy estimator based on electronegativity equalization.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
19	Ray Zirui Zhang, Li-Tien Cheng	Binary Level Set Method for Variational Implicit Solvation Model.	SIAM J. Sci. Comput.	2023	DBLP DOI BibTeX RDF
19	Diship Srivastava, Niladri Patra	Telescoping-Solvation-Box Protocol-Based Umbrella Sampling Method for Potential Mean Force Estimation.	J. Chem. Inf. Model.	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.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
19	Sergei F. Vyboishchikov	Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges.	J. Chem. Inf. Model.	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.	J. Chem. Inf. Model.	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.	J. Comput. Phys.	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.	Comput. Math. Appl.	2023	DBLP DOI BibTeX RDF
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.	J. Open Source Softw.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Aided Mol. Des.	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.	J. Comput. Aided Mol. Des.	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.	J. Chem. Inf. Model.	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.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
19	Yuanzhen Shao, Elizabeth Hawkins, Kai Wang, Zhan Chen	A constrained variational model of biomolecular solvation and its numerical implementation.	Comput. Math. Appl.	2022	DBLP DOI BibTeX RDF
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.	J. Nonlinear Sci.	2021	DBLP DOI BibTeX RDF
19	Elizabeth Hawkins, Yuanzhen Shao, Zhan Chen	New variational analysis on the sharp interface of multiscale implicit solvation: general expressions and applications.	Commun. Inf. Syst.	2021	DBLP DOI BibTeX RDF
19	Sergei F. Vyboishchikov, Alexander A. Voityuk	Fast non-iterative calculation of solvation energies for water and non-aqueous solvents.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
19	Alexei M. Nikitin, Vladislava Milchevskaya, Alexander Lyubartsev	To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
19	Miquel Garcia-Ratés, Ute Becker, Frank Neese	Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
19	Sergei F. Vyboishchikov, Alexander A. Voityuk	Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
19	Yashaswi Pathak, Sarvesh Mehta, U. Deva Priyakumar	Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
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.	CoRR	2021	DBLP BibTeX RDF
19	Minhong Chen, Wei Dou 0010, Shenggao Zhou	Fast Newton Iterative Method for Local Steric Poisson-Boltzmann Theories in Biomolecular Solvation.	CoRR	2021	DBLP BibTeX RDF
19	Zirui Zhang, Li-Tien Cheng	Binary Level Set Method for Variational Implicit Solvation Model.	CoRR	2021	DBLP BibTeX RDF
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.	CoRR	2021	DBLP BibTeX RDF
19	Hyuntae Lim, YounJoon Jung	MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
19	Lieyang Chen	Machine Learning and Solvation Theory for Drug Discovery.		2021	RDF
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.	J. Supercomput.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
19	Alhadji Malloum, Jean Jules Fifen, Jeanet Conradie	Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
19	Andreas Mecklenfeld, Gabriele Raabe	Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
19	Vikram Khanna, Jacob I. Monroe, Michael F. Doherty, Baron Peters	Performing solvation free energy calculations in LAMMPS using the decoupling approach.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
19	Jonathan A. Ouimet, Andrew S. Paluch	Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.	J. Comput. Aided Mol. Des.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
19	Tobias Hüfner-Wulsdorf, Gerhard Klebe	Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
19	Maria Cecilia Barrera, Miguel Jorge	A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
19	Hyuntae Lim, YounJoon Jung	MLSolv-A: A Novel Machine Learning-Based Prediction of Solvation Free Energies from Pairwise Atomistic Interactions.	CoRR	2020	DBLP BibTeX RDF
19	Xiangyu Jia	Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy.	J. Comput. Chem.	2019	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2019	DBLP DOI BibTeX RDF
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.	J. Comput. Aided Mol. Des.	2019	DBLP DOI BibTeX RDF
19	Dipankar Roy, Andriy Kovalenko 0001	Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.	J. Comput. Aided Mol. Des.	2019	DBLP DOI BibTeX RDF
19	Chaoyu Quan, Benjamin Stamm, Yvon Maday	A Domain Decomposition Method for the Poisson-Boltzmann Solvation Models.	SIAM J. Sci. Comput.	2019	DBLP DOI BibTeX RDF
19	Samuel T. Hutchinson, Rika Kobayashi	Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
19	Bao Wang, Chengzhang Wang, Kedi Wu, Guo-Wei Wei 0001	Breaking the polar-nonpolar division in solvation free energy prediction.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF