Search results for "molecules"

Hits ?▲	Authors	Title	Venue	Year	Link
12	Louis Bellmann, Patrick Penner, Matthias Rarey	Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Wanlei Wei, Jiaying Luo, Jérôme Waldispühl, Nicolas Moitessier	Predicting Positions of Bridging Water Molecules in Nucleic Acid-Ligand Complexes.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Shun Zhu	Validation of the Generalized Force Fields GAFF, CGenFF, OPLS-AA, and PRODRGFF by Testing Against Experimental Osmotic Coefficient Data for Small Drug-Like Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Maxwell Fulford, Matteo Salvalaglio, Carla Molteni	DeepIce: A Deep Neural Network Approach To Identify Ice and Water Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Francesca Vasile, Guido Tiana	Determination of Structural Ensembles of Flexible Molecules in Solution from NMR Data Undergoing Spin Diffusion.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Chen-Yang Jia, Fan Wang, Ge-Fei Hao, Guangfu Yang	InsectiPAD: A Web Tool Dedicated to Exploring Physicochemical Properties and Evaluating Insecticide-Likeness of Small Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Zhou Yin	Mechanism of Small Molecules Inhibiting Activator Protein-1 DNA Binding Probed with Induced Fit Docking and Metadynamics Simulations.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Henderson James Cleaves II, Christopher J. Butch, Pieter Buys Burger, Jay Goodwin, Markus Meringer	One Among Millions: The Chemical Space of Nucleic Acid-Like Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Suqing Zheng, Wenping Chang, Wenxin Liu, Guang Liang, Yong Xu, Fu Lin	Computational Prediction of a New ADMET Endpoint for Small Molecules: Anticommensal Effect on Human Gut Microbiota.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Callum J. Dickson, Viktor Hornak, Dallas Bednarczyk, José S. Duca	Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Stephanie A. Brocke, Alexandra Degen, Alexander D. MacKerell Jr., Bercem Dutagaci, Michael Feig	Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Andrei L. Lomize, Irina D. Pogozheva	Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Raymond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken	Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Yecheng Li, Chongze Zhao, Jianhua Zhang, Shiyang Zhai, Boyan Wei, Ling Wang 0008	HybridMolDB: A Manually Curated Database Dedicated to Hybrid Molecules for Chemical Biology and Drug Discovery.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Joel Wahl, Martin Smiesko	Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	David Schaller 0002, Szymon Pach, Gerhard Wolber	PyRod: Tracing Water Molecules in Molecular Dynamics Simulations.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Minh N. Nguyen, Neeladri Sen, Meiyin Lin, Thomas Leonard Joseph, Candida Vaz, Vivek Tanavde, Luke Way, Ted R. Hupp, Chandra S. Verma 0001, M. S. Madhusudhan 0001	Discovering Putative Protein Targets of Small Molecules: A Study of the p53 Activator Nutlin.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
12	Peter Benner, Venera Khoromskaia, Boris N. Khoromskij, Chao Yang	Computing the density of states for optical spectra of molecules by low-rank and QTT tensor approximation.	J. Comput. Phys.	2019	DBLP DOI BibTeX RDF
12	Jingwei Qu, Penghui Sun, Xin Li, Bei Wang 0004, Xiaoqing Lu, Zhi Tang 0001, Chengcui Zhang	A Retrieval System of Medicine Molecules Based on Graph Similarity.	IEEE Multim.	2019	DBLP DOI BibTeX RDF
12	José Garcia-Pelaez, David Rodriguez, Roberto Medina-Molina, Gerardo Garcia-Rivas, Carlos Jerjes-Sánchez, Victor Trevino	PubTerm: a web tool for organizing, annotating and curating genes, diseases, molecules and other concepts from PubMed records.	Database J. Biol. Databases Curation	2019	DBLP DOI BibTeX RDF
12	Enyu Dai, Hao Zhang, Xu Zhou, Qian Song, Di Li, Lei Luo, Xinyu Xu, Wei Jiang 0023, Hong Ling	MycoResistance: a curated resource of drug resistance molecules in Mycobacteria.	Database J. Biol. Databases Curation	2019	DBLP DOI BibTeX RDF
12	Jakub Juracka, Martin Srejber, Michaela Melikova, Václav Bazgier, Karel Berka	MolMeDB: Molecules on Membranes Database.	Database J. Biol. Databases Curation	2019	DBLP DOI BibTeX RDF
12	Liudmila Uvarova, Sergey Babarin	Statistical Distributions of Physical Characteristics of Molecules with Casimir Force in the Transfer of Admixtures in Nanoscale Volumes.	J. Appl. Math.	2019	DBLP DOI BibTeX RDF
12	Antoine Daina, Olivier Michielin, Vincent Zoete	SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules.	Nucleic Acids Res.	2019	DBLP DOI BibTeX RDF
12	Zhaojun Li, Xutong Li, Xiaohong Liu 0002, Zunyun Fu, Zhaoping Xiong, Xiaolong Wu, Xiaoqin Tan, Jihui Zhao, Feisheng Zhong, Xiaozhe Wan, Xiaomin Luo, Kaixian Chen, Hualiang Jiang, Mingyue Zheng	KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules.	Bioinform.	2019	DBLP DOI BibTeX RDF
12	Javier Delgado, Leandro G. Radusky, Damiano Cianferoni, Luis Serrano	FoldX 5.0: working with RNA, small molecules and a new graphical interface.	Bioinform.	2019	DBLP DOI BibTeX RDF
12	Baraa Orabi, Emre Erhan, Brian McConeghy, Stanislav V. Volik, Stephane Le Bihan, Robert Bell, Colin C. Collins, Cédric Chauve, Faraz Hach	Alignment-free clustering of UMI tagged DNA molecules.	Bioinform.	2019	DBLP DOI BibTeX RDF
12	Vahid Jamali, Nariman Farsad, Robert Schober, Andrea Goldsmith	Diffusive Molecular Communications with Reactive Molecules: Channel Modeling and Signal Design.	CoRR	2019	DBLP BibTeX RDF
12	John Armitage, Leszek J. Spalek, Malgorzata Nguyen, Mark Nikolka, Ian E. Jacobs, Lorena Marañón, Iyad Nasrallah, Guillaume Schweicher, Ivan Dimov, Dimitrios Simatos, Iain McCulloch, Christian B. Nielsen, Gareth John Conduit, Henning Sirringhaus	Fragment Graphical Variational AutoEncoding for Screening Molecules with Small Data.	CoRR	2019	DBLP BibTeX RDF
12	Lixue Cheng, Matthew Welborn, Thomas F. Miller III	A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules.	CoRR	2019	DBLP BibTeX RDF
12	John Bradshaw, Brooks Paige, Matt J. Kusner, Marwin H. S. Segler, José Miguel Hernández-Lobato	A Model to Search for Synthesizable Molecules.	CoRR	2019	DBLP BibTeX RDF
12	Chu Qin, Ying Tan, Shangying Chen, Xian Zeng, Xingxing Qi, Tian Jin, Huan Shi, Yiwei Wan, Yu Chen, Jingfeng Li, Weidong He, Yali Wang, Peng Zhang 0033, Feng Zhu 0004, Hongping Zhao, Yu Yang Jiang, Yuzong Chen	Clustering Bioactive Molecules in 3D Chemical Space with Unsupervised Deep Learning.	CoRR	2019	DBLP BibTeX RDF
12	Roy R. Lederman, Joakim Andén, Amit Singer	Hyper-Molecules: on the Representation and Recovery of Dynamical Structures, with Application to Flexible Macro-Molecular Structures in Cryo-EM.	CoRR	2019	DBLP BibTeX RDF
12	Ksenia Korovina, Sailun Xu, Kirthevasan Kandasamy, Willie Neiswanger, Barnabás Póczos, Jeff Schneider 0001, Eric P. Xing	ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations.	CoRR	2019	DBLP BibTeX RDF
12	Benjamín Sánchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Richard C. Gerkin, Alán Aspuru-Guzik, Alexander B. Wiltschko	Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules.	CoRR	2019	DBLP BibTeX RDF
12	Jaak Simm, Adam Arany, Edward De Brouwer, Yves Moreau	Graph Informer Networks for Molecules.	CoRR	2019	DBLP BibTeX RDF
12	Niklas W. A. Gebauer, Michael Gastegger, Kristof T. Schütt	Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules.	CoRR	2019	DBLP BibTeX RDF
12	Rafael Reisenhofer, Emily J. King	Edge, Ridge, and Blob Detection with Symmetric Molecules.	CoRR	2019	DBLP BibTeX RDF
12	Gabi Pragier, Yoel Shkolnisky	A common lines approach for ab-initio modeling of cyclically-symmetric molecules.	CoRR	2019	DBLP BibTeX RDF
12	Wengong Jin, Regina Barzilay, Tommi S. Jaakkola	Multi-resolution Autoregressive Graph-to-Graph Translation for Molecules.	CoRR	2019	DBLP BibTeX RDF
12	S. Vijayakumar, P. Manogar, S. Prabhu, M. Pugazhenthi, P. K. Praseetha	A pharmacoinformatic approach on Cannabinoid receptor 2 (CB2) and different small molecules: Homology modelling, molecular docking, MD simulations, drug designing and ADME analysis.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
12	Vishan Kumar Gupta, Prashant Singh Rana	Toxicity prediction of small drug molecules of androgen receptor using multilevel ensemble model.	J. Bioinform. Comput. Biol.	2019	DBLP DOI BibTeX RDF
12	Themis Matsoukas	Thermodynamics Beyond Molecules: Statistical Thermodynamics of Probability Distributions.	Entropy	2019	DBLP DOI BibTeX RDF
12	Mohan S. Rao, Rishi Gupta, Michael J. Liguori, Mufeng Hu, Xin Huang, Srinivasa R. Mantena, Scott W. Mittelstadt, Eric A. G. Blomme, Terry R. Van Vleet	Novel Computational Approach to Predict Off-Target Interactions for Small Molecules.	Frontiers Big Data	2019	DBLP DOI BibTeX RDF
12	Hyerim Lee, Yeomin Kim, Areum Yu, Dasol Jin, Ara Jo, Youngmi Lee, Myung Hwa Kim, Chongmok Lee	An Efficient Electrochemical Sensor Driven by Hierarchical Hetero-Nanostructures Consisting of RuO2 Nanorods on WO3 Nanofibers for Detecting Biologically Relevant Molecules.	Sensors	2019	DBLP DOI BibTeX RDF
12	Nikola Baran, Hrvoje Gebavi, Lara Mikac, Davor Ristic, Marijan Gotic, Kamran Ali Syed, Mile Ivanda	Sensing Properties of Oxidized Nanostructured Silicon Surface on Vaporized Molecules.	Sensors	2019	DBLP DOI BibTeX RDF
12	Baraa J. Alyamani, Omar A. Alsager, Mohammed Zourob	Label-Free Fluorescent Aptasensor for Small Targets via Displacement of Groove Bound Curcumin Molecules.	Sensors	2019	DBLP DOI BibTeX RDF
12	Christopher Rose, Ismat Saira Mian, Mustafa Ozmen	Capacity Bounds on Point-to-Point Communication Using Molecules.	Proc. IEEE	2019	DBLP DOI BibTeX RDF
12	Yongcui Wang, Shilong Chen, Luonan Chen, Yong Wang 0001	Associating lncRNAs with small molecules via bilevel optimization reveals cancer-related lncRNAs.	PLoS Comput. Biol.	2019	DBLP DOI BibTeX RDF
12	Eric W. Bell, Yang Zhang 0040	DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
12	Patrick J. Ropp, Jesse C. Kaminsky, Sara Yablonski, Jacob D. Durrant	Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
12	Rafael Reisenhofer, Emily J. King	Edge, Ridge, and Blob Detection with Symmetric Molecules.	SIAM J. Imaging Sci.	2019	DBLP DOI BibTeX RDF
12	Ahmed Abdeen Hamed, Agata Leszczynska, Mark Schreiber	MolecRank: A Specificity-Based Network Analysis Algorithm - Ranking Therapeutic Molecules in the Bibliome.	AMLTA	2019	DBLP DOI BibTeX RDF
12	Francesca Vitali, Joanne Berghout, Jung-wei Fan, Jianrong Li, Qike Li, Haiquan Li, Yves A. Lussier	Precision drug repurposing via convergent eQTL-based molecules and pathway targeting independent disease-associated polymorphisms.	PSB	2019	DBLP BibTeX RDF
12	Jeffrey Abbott, Tianyang Ye, Hongkun Park, Donhee Ham	CMOS interface with biological molecules and cells : Invited review paper.	ESSDERC	2019	DBLP DOI BibTeX RDF
12	Yuri Ardesi, Luca Gnoli, Mariagrazia Graziano, Gianluca Piccinini	Bistable Propagation of Monostable Molecules in Molecular Field-Coupled Nanocomputing.	PRIME	2019	DBLP DOI BibTeX RDF
12	Enes Algul, Richard C. Wilson 0001	A Database and Evaluation for Classification of RNA Molecules Using Graph Methods.	GbRPR	2019	DBLP DOI BibTeX RDF
12	Jaroslaw Mysliwiec	Photoisomerization and Light Amplification Processes in Push-Pull Molecules Based Systems.	ICTON	2019	DBLP DOI BibTeX RDF
12	Reza Nouri, Zifan Tang, Weihua Guan	Calibration-Free Electrical Quantification of Single Molecules Using Nanopore Digital Counting.	IEEE SENSORS	2019	DBLP DOI BibTeX RDF
12	Mithun Mukherjee 0001, H. Birkan Yilmaz 0001, Bishanka Brata Bhowmik, Jaime Lloret 0001, Yunrong Lv	Synchronization for Diffusion-Based Molecular Communication Systems via Faster Molecules.	ICC	2019	DBLP DOI BibTeX RDF
12	John L. Markley, Hesam Dashti, Jonathan R. Wedell, William M. Westler, Eldon L. Ulrich, Hamid R. Eghbalnia	Approach to Improving the Quality of Open Data in the Universe of Small Molecules.	BIS (Workshops)	2019	DBLP DOI BibTeX RDF
12	Jeffrey Abbott, Tianyang Ye, Hongkun Park, Donhee Ham	CMOS interface with biological molecules and cells.	ESSCIRC	2019	DBLP DOI BibTeX RDF
12	Bowen Liu, Yusong Liu, Yiyang Luo, Tao Liu, Xiahui Tang, Deming Liu, Perry Ping Shum, Qizhen Sun	Dual-wavelength Mode-locked Fiber Laser Emitting Soliton Singlets and Molecules.	OECC/PSC	2019	DBLP DOI BibTeX RDF
12	Ahmed Ewais, Olga De Troyer, Mumen Abu Arra, Mohammed Romi	A Study on Female Students' Attitude Towards the Use of Augmented Reality to Learn Atoms and Molecules Reactions in Palestinian Schools.	AVR (2)	2019	DBLP DOI BibTeX RDF
12	Takahisa Tanaka, K. Tabuchi, Kohei Tatehora, Yohsuke Shiiki, S. Nakagawa, Tsunaki Takahashi, R. Shimizu, Hiroki Ishikuro, Tadahiro Kuroda, T. Yanagida, Ken Uchida	Low-Power and ppm-Level Detection of Gas Molecules by Integrated Metal Nanosheets.	VLSI Circuits	2019	DBLP DOI BibTeX RDF
12	Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti	Molecular Dynamics of Chiral Molecules in Hyperspherical Coordinates.	ICCSA (6)	2019	DBLP DOI BibTeX RDF
12	Shengchao Liu, Mehmet Furkan Demirel, Yingyu Liang	N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules.	NeurIPS	2019	DBLP BibTeX RDF
12	Niklas W. A. Gebauer, Michael Gastegger, Kristof Schütt	Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules.	NeurIPS	2019	DBLP BibTeX RDF
12	John Bradshaw, Brooks Paige, Matt J. Kusner, Marwin H. S. Segler, José Miguel Hernández-Lobato	A Model to Search for Synthesizable Molecules.	NeurIPS	2019	DBLP BibTeX RDF
12	Gaurav Sharma, Ajay Singh 0001	On the Distribution of Molecules for Diffusion Based Molecular Communication System.	ICCCNT	2019	DBLP DOI BibTeX RDF
12	Alain B. Tchagang, Julio J. Valdés	Discrete Fourier Transform Improves the Prediction of the Electronic Properties of Molecules in Quantum Machine Learning.	CCECE	2019	DBLP DOI BibTeX RDF
12	Jennifer Hemmerich, Ece Asilar, Gerhard F. Ecker	Conformational Oversampling as Data Augmentation for Molecules.	ICANN (Workshop)	2019	DBLP DOI BibTeX RDF
12	Alain B. Tchagang, Julio J. Valdés	Prediction of the Atomization Energy of Molecules Using Coulomb Matrix and Atomic Composition in a Bayesian Regularized Neural Networks.	ICANN (Workshop)	2019	DBLP DOI BibTeX RDF
12	Julio J. Valdés, Alain B. Tchagang	Characterization of Quantum Derived Electronic Properties of Molecules: A Computational Intelligence Approach.	ICANN (Workshop)	2019	DBLP DOI BibTeX RDF
12	John Bradshaw, Matt J. Kusner, Brooks Paige, Marwin H. S. Segler, José Miguel Hernández-Lobato	Generating Molecules via Chemical Reactions.	DGS@ICLR	2019	DBLP BibTeX RDF
12	Amanda Kyung, Yuna Lee, Ho Jeong Kwon	Study on the Nano-scaled Molecules Used in Treatment for Melanoma Using Bio-chemical and Computational Analysis.	UEMCON	2019	DBLP DOI BibTeX RDF
12	Adrien Saint-Sardos	Microfluidique pour la mesure de bio-molecules secretees. (Microfluidics for measuring secreted biomolecules).		2019	RDF
12	Lei Zhang 0040, Haitao Mao, Linlin Liu, Jian Du 0003, Rafiqul Gani	A machine learning based computer-aided molecular design/screening methodology for fragrance molecules.	Comput. Chem. Eng.	2018	DBLP DOI BibTeX RDF
12	V. I. Azarov, Alexander Kramida, M. Ya. Vokhmentsev	IDEN2 - A program for visual identification of spectral lines and energy levels in optical spectra of atoms and simple molecules.	Comput. Phys. Commun.	2018	DBLP DOI BibTeX RDF
12	David Ferro-Costas, M. Natália Dias Soeiro Cordeiro, Donald G. Truhlar, Antonio Fernández-Ramos	Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules.	Comput. Phys. Commun.	2018	DBLP DOI BibTeX RDF
12	Luigi Delle Site	Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency.	Comput. Phys. Commun.	2018	DBLP DOI BibTeX RDF
12	Deep Raj Meena, Shridhar R. Gadre, P. Balanarayan	PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules.	Comput. Phys. Commun.	2018	DBLP DOI BibTeX RDF
12	Simon J. L. Billinge, Phillip M. Duxbury, Douglas Soares Gonçalves, Carlile Lavor, Antonio Mucherino	Recent results on assigned and unassigned distance geometry with applications to protein molecules and nanostructures.	Ann. Oper. Res.	2018	DBLP DOI BibTeX RDF
12	Yan Li 0013, Kristofer G. Reyes, Jorge Vazquez-Anderson, Yingfei Wang, Lydia M. Contreras, Warren B. Powell	A Knowledge Gradient Policy for Sequencing Experiments to Identify the Structure of RNA Molecules Using a Sparse Additive Belief Model.	INFORMS J. Comput.	2018	DBLP DOI BibTeX RDF
12	Vahid Jamali, Nariman Farsad, Robert Schober, Andrea Goldsmith	Diffusive Molecular Communications With Reactive Molecules: Channel Modeling and Signal Design.	IEEE Trans. Mol. Biol. Multi Scale Commun.	2018	DBLP DOI BibTeX RDF
12	Deyan Raychev, Gotthard Seifert, Jens-Uwe Sommer, Olga Guskova	A comparative analysis of symmetric diketopyrrolopyrrole-cored small conjugated molecules with aromatic flanks: From geometry to charge transport.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Yunwen Tao, Wenli Zou, Dieter Cremer, Elfi Kraka	Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Mohamed F. Shibl, Salvador Moncho, Edward N. Brothers	What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Beibei An, Keke Wen, Songyan Feng, Xiao Pan, Wenpeng Wu, Xugeng Guo, Jinglai Zhang 0001	Theoretical insights into the 1D-charge transport properties in a series of hexaazatrinaphthylene-based discotic molecules.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Arpita Varadwaj, Pradeep R. Varadwaj, Koichi Yamashita	Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Mojtaba Alipour	Dipole moments of molecules with multi-reference character from optimally tuned range-separated density functional theory.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Antonio Bauzá, Saikat Kumar Seth, Antonio Frontera	Molecular electrostatic potential and "atoms-in-molecules" analyses of the interplay between π-hole and lone pair···π/X-H···π/metal···π interactions.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Debdutta Chakraborty, Pratim Kumar Chattaraj	Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	F. N. N. Pansini, F. A. L. de Souza, C. T. Campos	Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Luis Alvarez-Thon, Liliana Mammino	Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
12	Naoki Sato	"Life-bearing molecules" versus "life-embodying systems": Two contrasting views on the what-is-life (WIL) problem persisting from the early days of molecular biology to the post-genomic cell- and organism-level biology.	Biosyst.	2018	DBLP DOI BibTeX RDF
12	Maria Kadukova, Sergei Grudinin	Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.	J. Comput. Aided Mol. Des.	2018	DBLP DOI BibTeX RDF
12	Samarjeet Prasad, Jing Huang 0004, Qiao Zeng, Bernard R. Brooks	An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.	J. Comput. Aided Mol. Des.	2018	DBLP DOI BibTeX RDF
12	Matthew Habgood	Conformational ensemble comparison for small molecules in drug discovery.	J. Comput. Aided Mol. Des.	2018	DBLP DOI BibTeX RDF
12	Shaun D. Jackman, Lauren Coombe, Justin Chu, René L. Warren, Benjamin P. Vandervalk, Sarah Yeo, Zhuyi Xue, Hamid Mohamadi, Jörg Bohlmann, Steven J. M. Jones, Inanç Birol	Tigmint: correcting assembly errors using linked reads from large molecules.	BMC Bioinform.	2018	DBLP DOI BibTeX RDF