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ORCIDJournal of Chemical Information and Modeling, Volume 62
Volume 62, Number 1, January 2022
- Issue Publication Information.
- Issue Editorial Masthead.
- Haochuan Chen
, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot:
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. 1-8 - Sakari Lätti, Sanna P. Niinivehmas, Olli T. Pentikäinen:
Sdfconf: A Novel, Flexible, and Robust Molecular Data Management Tool. 9-15 - Esther Heid, Jiannan Liu, Andrea Aude, William H. Green Jr.:
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. 16-26 - Xianjin Xu, Xiaoqin Zou:
Predicting Protein-Peptide Complex Structures by Accounting for Peptide Flexibility and the Physicochemical Environment. 27-39 - Felsis Angelene Daison, Nitheeshkumar Kumar, Siranjeevi Balakrishnan, Kavyashree Venugopal, Sangamithra Elango, Pandian Sokkar:
Molecular Dynamics Studies on the Bacterial Membrane Pore Formation by Small Molecule Antimicrobial Agents. 40-48 - Philipp Nicolas Depta, Pavel Gurikov, Baldur Schroeter, Attila Forgács, József Kalmár, Geo Paul, Leonardo Marchese, Stefan Heinrich, Maksym Dosta:
DEM-Based Approach for the Modeling of Gelation and Its Application to Alginate. 49-70 - Kiyoshiro Okada, Paul E. Brumby, Kenji Yasuoka:
An Efficient Random Number Generation Method for Molecular Simulation. 71-78 - Jacob M. Litman, Chengwen Liu, Pengyu Y. Ren:
Atomic Polarizabilities for Interactive Dipole Induction Models. 79-87 - Hadrián Montes-Campos, Jesús Carrete, Sebastian Bichelmaier, Luis M. Varela, Georg K. H. Madsen:
A Differentiable Neural-Network Force Field for Ionic Liquids. 88-101 - Gamze Tanriver, Gerald Monard, Saron Catak:
Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl-xL. 102-115 - Austin Clyde, Stephanie Galanie, Daniel W. Kneller, Heng Ma, Yadu N. Babuji, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Leighton Coates, Ian T. Foster, Darin Hauner, Vilmos Kertesz, Neeraj Kumar, Hyungro Lee, Zhuozhao Li, André Merzky, Jurgen G. Schmidt, Li Tan, Mikhail Titov, Anda Trifan, Matteo Turilli, Hubertus Van Dam, Srinivas C. Chennubhotla, Shantenu Jha, Andrey Kovalevsky, Arvind Ramanathan, Martha S. Head, Rick Stevens:
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. 116-128 - Maryam Ghasemitarei, Angela Privat-Maldonado, Maksudbek Yusupov, Shadi Rahnama, Annemie Bogaerts, Mohammad Reza Ejtehadi:
Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations. 129-141 - Samanta Makurat, Zoe Cournia, Janusz Rak:
Inactive-to-Active Transition of Human Thymidine Kinase 1 Revealed by Molecular Dynamics Simulations. 142-149 - Jack A. Henderson, Jana Shen:
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II. 150-158 - Jorge Enrique Hernández González, Lucas N. Alberca, Yordanka Masforrol González, Osvaldo Reyes Acosta, Alan Talevi, Emir Salas-Sarduy:
Tetracycline Derivatives Inhibit Plasmodial Cysteine Protease Falcipain-2 through Binding to a Distal Allosteric Site. 159-175 - Beibei Wang, Changqing Zhong, D. Peter Tieleman:
Supramolecular Organization of SARS-CoV and SARS-CoV-2 Virions Revealed by Coarse-Grained Models of Intact Virus Envelopes. 176-186 - Juan Xie, Shiwei Wang, Youjun Xu, Minghua Deng, Luhua Lai:
Uncovering the Dominant Motion Modes of Allosteric Regulation Improves Allosteric Site Prediction. 187-195 - Bianca Fiorillo, Silvia Marchianò, Federica Moraca, Valentina Sepe, Adriana Carino, Pasquale Rapacciuolo, Michele Biagioli, Vittorio Limongelli, Angela Zampella, Bruno Catalanotti, Stefano Fiorucci:
Discovery of Bile Acid Derivatives as Potent ACE2 Activators by Virtual Screening and Essential Dynamics. 196-209 - Gian Marco Elisi, Laura Scalvini, Alessio Lodola, Marco Mor, Silvia Rivara:
Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors. 210-222 - Zheng Zhao, Lei Xie, Philip E. Bourne:
Correction to "Structural Insights into Characterizing Binding Sites in Epidermal Growth Factor Receptor Kinase Mutants". 223-224
Volume 62, Number 2, January 2022
- Issue Publication Information.
- Issue Editorial Masthead.
- Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis:
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. 225-231 - Sorin Muraru, Sebastian Muraru, Florentin Romeo Nitu, Mariana Ionita:
Recent Efforts and Milestones for Simulating Nucleic Acid FRET Experiments through Computational Methods. 232-239 - Jannis Born, Tien Huynh, Astrid Stroobants, Wendy D. Cornell, Matteo Manica:
Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model. 240-257 - Fei Zhu, Feifei Li, Lei Deng, Fanwang Meng, Zhongjie Liang:
Protein Interaction Network Reconstruction with a Structural Gated Attention Deep Model by Incorporating Network Structure Information. 258-273 - José Jiménez-Luna, Miha Skalic, Nils Weskamp:
Benchmarking Molecular Feature Attribution Methods with Activity Cliffs. 274-283 - Mihaela D. Smilova, Peter R. Curran, Chris J. Radoux, Frank von Delft, Jason C. Cole, Anthony R. Bradley, Brian D. Marsden:
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins. 284-294 - Christopher L. Hanselman, Xiangyu Yin, David C. Miller, Chrysanthos E. Gounaris:
MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization. 295-308 - Solmaz Azimi, Sheenam Khuttan, Joe Z. Wu, Rajat Kumar Pal, Emilio Gallicchio:
Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method. 309-323 - Bakar A. Hassan, Jozafina Milicaj, Carlos Andres Ramirez-Mondragon, Yuk Yin Sham, Erika A. Taylor:
Ligand-Induced Conformational and Dynamical Changes in a GT-B Glycosyltransferase: Molecular Dynamics Simulations of Heptosyltransferase I Complexes. 324-339 - Dhanushka Weerakoon, Rodrigo J. Carbajo, Leonardo De Maria, Christian Tyrchan, Hongtao Zhao:
Impact of PROTAC Linker Plasticity on the Solution Conformations and Dissociation of the Ternary Complex. 340-349 - Kazuki Z. Yamamoto, Nobuaki Yasuo, Masakazu Sekijima:
Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides. 350-358 - Didac Martí, Carlos Alemán, Jon Ainsley, Oscar Ahumada, Juan Torras:
IgG1-b12-HIV-gp120 Interface in Solution: A Computational Study. 359-371 - Jun Chen, Hao Liu, Xiaochen Cui, Zhengxin Li, Hai-Feng Chen:
RNA-Specific Force Field Optimization with CMAP and Reweighting. 372-385 - Shu dong Wang, Leif A. Eriksson, Ru bo Zhang:
Dynamics of 5R-Tg Base Flipping in DNA Duplexes Based on Simulations─Agreement with Experiments and Beyond. 386-398 - Narin Lawan, Ruchanok Tinikul, Panida Surawatanawong, Adrian J. Mulholland, Pimchai Chaiyen:
QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase. 399-411 - Jiahui Chen, Rui Wang, Nancy Benovich Gilby, Guo-Wei Wei:
Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance. 412-422
Volume 62, Number 3, February 2022
- Issue Editorial Masthead.
- Issue Publication Information.
- E. Adrian Henle, Nickolas Gantzler, Praveen K. Thallapally, Xiaoli Z. Fern, Cory M. Simon:
PoreMatMod.jl: Julia Package for in Silico Postsynthetic Modification of Crystal Structure Models. 423-432 - 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. 433-446 - Tobias Harren, Hans Matter, Gerhard Hessler, Matthias Rarey, Christoph Grebner:
Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence. 447-462 - Jian Wang, Nikolay V. Dokholyan:
Yuel: Improving the Generalizability of Structure-Free Compound-Protein Interaction Prediction. 463-471 - Shuzhe Wang, Kajo Krummenacher, Gregory A. Landrum, Benjamin D. Sellers, Paola Di Lello, Sarah J. Robinson, Bryan Martin, Jeffrey K. Holden, Jeffrey Y. K. Tom, Anastasia C. Murthy, Nataliya Popovych, Sereina Riniker:
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry. 472-485 - Dongping Li, Kexin Jiang, Dan Teng, Zengrui Wu, Weihua Li, Yun Tang, Rui Wang, Guixia Liu:
Discovery of New Estrogen-Related Receptor α Agonists via a Combination Strategy Based on Shape Screening and Ensemble Docking. 486-497 - Wenyi Zhang, Jing Huang:
EViS: An Enhanced Virtual Screening Approach Based on Pocket-Ligand Similarity. 498-510 - Alessandro Nicoli, Andreas Dunkel, Toni Giorgino, Chris de Graaf, Antonella Di Pizio:
Classification Model for the Second Extracellular Loop of Class A GPCRs. 511-522 - Wenqing Li, Jiabin Zhang, Li Guo, Qiantao Wang:
Importance of Three-Body Problems and Protein-Protein Interactions in Proteolysis-Targeting Chimera Modeling: Insights from Molecular Dynamics Simulations. 523-532 - Francesc Sabanés Zariquiey, Edgar Jacoby, Ann Vos, Herman W. T. van Vlijmen, Gary Tresadern, Jeremy N. Harvey:
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery. 533-543 - Montserrat Penaloza-Amion, Celso R. C. Rêgo, Wolfgang Wenzel:
Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid Poly(4-carboxyphenyl)acetylene by Chiral Amines. 544-552 - Louis Bellmann, Patrick Penner, Marcus Gastreich, Matthias Rarey:
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs. 553-566 - Dalibor Trapl, Martin Krupicka, Vladimír Visnovský, Jana Hozzová, Jaroslav Olha, Ales Krenek, Vojtech Spiwok:
Property Map Collective Variable as a Useful Tool for a Force Field Correction. 567-576 - Rory M. Crean, Christopher R. Pudney, David K. Cole, Marc van der Kamp:
Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA. 577-590 - Samuel J. H. Gaughan, Jonathan D. Hirst, Anna K. Croft, Christof M. Jäger:
Effect of Oriented Electric Fields on Biologically Relevant Iron-Sulfur Clusters: Tuning Redox Reactivity for Catalysis. 591-601 - Josh Vincent Vermaas, Christopher G. Mayne, Eric Shinn, Emad Tajkhorshid:
Assembly and Analysis of Cell-Scale Membrane Envelopes. 602-617 - Debarati DasGupta, Wallace K. B. Chan, Heather A. Carlson:
Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease. 618-626 - Filip Fratev:
R346K Mutation in the Mu Variant of SARS-CoV-2 Alters the Interactions with Monoclonal Antibodies from Class 2: A Free Energy Perturbation Study. 627-631 - Yijing Wang, Xinyi Li, Jingjing Wei, Xue Zhang, Yongjun Liu:
Mechanism of Sugar Ring Contraction and Closure Catalyzed by UDP-d-apiose/UDP-d-xylose Synthase (UAXS). 632-646 - Qianzhen Shao, Yaoyukun Jiang, Zhongyue J. Yang:
EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling. 647-655 - Xiaocong Wang, Lihua Bie, Jun Gao:
Structural Insights into the Cofactor Role of Heparin/Heparan Sulfate in Binding between the SARS-CoV-2 Spike Protein and Host Angiotensin-Converting Enzyme II. 656-667 - Cecilia Chávez-García, Mikko Karttunen:
Highly Similar Sequence and Structure Yet Different Biophysical Behavior: A Computational Study of Two Triosephosphate Isomerases. 668-677 - Damien Geslin, Alban Lepailleur, Jean-Luc Manguin, Nhat-Vinh Vo, Jean Luc Lamotte, Bertrand Cuissart, Ronan Bureau:
Deciphering a Pharmacophore Network: A Case Study Using BCR-ABL Data. 678-691 - Xiao Li, Lun Zhang, Jing Xu, Chenyu Liu, Xiaojian Zhang, Amr Abbas Abdelmoneim, Qian Zhang, Jiaqi Ke, Yingnan Zhang, Lei Wang, Fan Yang, Cheng Luo, Jia Jin, Fei Ye:
Identification, Synthesis, and Biological Evaluations of Potent Inhibitors Targeting Type I Protein Arginine Methyltransferases. 692-702 - Gary Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman van Vlijmen, Helena Geys:
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. 703-717 - Gergely Zahoránszky-Köhalmi, Vishal B. Siramshetty, Praveen Kumar, Manideep Gurumurthy, Busola Grillo, Biju Mathew, Dimitrios Metaxatos, Mark Backus, Tim Mierzwa, Reid Simon, Ivan Grishagin, Laura Brovold, Ewy A. Mathé, Matthew D. Hall, Samuel G. Michael, Alexander G. Godfrey, Jordi Mestres, Lars Juhl Jensen, Tudor I. Oprea:
A Workflow of Integrated Resources to Catalyze Network Pharmacology Driven COVID-19 Research. 718-729 - Gen Li, Qing-Qing Dai, Guo-Bo Li:
MeCOM: A Method for Comparing Three-Dimensional Metalloenzyme Active Sites. 730-739 - Hao Li, Yumeng Yan, Xuejun Zhao, Sheng-You Huang:
Inclusion of Desolvation Energy into Protein-Protein Docking through Atomic Contact Potentials. 740-750 - (Withdrawn) Retraction of "Challenges in Predicting Aqueous Solubility of Organic Molecules Using the COSMO-RS Model". 751
Volume 62, Number 4, February 2022
- Issue Publication Information.
- Issue Editorial Masthead.
- Jade Young, Neerja Garikipati, Jacob D. Durrant:
BINANA 2: Characterizing Receptor/Ligand Interactions in Python and JavaScript. 753-760 - Eugene Lin, Chieh-Hsin Lin, Hsien Yuan Lane:
De Novo Peptide and Protein Design Using Generative Adversarial Networks: An Update. 761-774 - Hiroko X. Kondo, Masanori Fujii, Takuma Tanioka, Yusuke Kanematsu, Takashi Yoshida, Yu Takano:
Global Analysis of Heme Proteins Elucidates the Correlation between Heme Distortion and the Heme-Binding Pocket. 775-784 - Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken:
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. 785-800 - Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell:
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation. 801-816 - André F. Oliveira, Juarez L. F. Da Silva, Marcos G. Quiles:
Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. 817-828 - Devon P. Holst, Pascal Friederich, Alán Aspuru-Guzik, Timothy P. Bender:
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines. 829-840 - Jorge L. Castro Angamarca, Raúl Manzanilla Morillo, Thibault Terencio:
Delta Chem: A New Geometric Approach of Porosity for Symmetric Porous Materials. 841-853 - Umesh B. Gadgoli, Sunil Kumar Y. C., Deepak Kumar, Maya Pai, Sravani Pulya, Balaram Ghosh, Onkar Prakash Kulkarni:
Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment. 854-873 - Owen Madin, Simon Boothroyd, Richard A. Messerly, Josh Fass, John D. Chodera, Michael R. Shirts:
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models. 874-889 - Lukas Krep, Indu Sekhar Roy, Wassja A. Kopp, Felix Schmalz, Can Huang, Kai Leonhard:
Efficient Reaction Space Exploration with ChemTraYzer-TAD. 890-902 - Ana Dreab, Craig A. Bayse:
Molecular Dynamics Simulations of Reduced and Oxidized TFIIIA Zinc Fingers Free and Interacting with 5S RNA. 903-913 - Soumendranath Bhakat, Pär Söderhjelm:
Flap Dynamics in Pepsin-Like Aspartic Proteases: A Computational Perspective Using Plasmepsin-II and BACE-1 as Model Systems. 914-926 - Bianca Villavicencio, Rodrigo Ligabue-Braun, Hugo Verli:
Structural Characteristics of Glycocins: Unraveling the Role of S-Linked Carbohydrates and Other Structural Elements. 927-935 - Baocai Ma, Zuoheng Zhang, Yan Li, Xubo Lin, Ning Gu:
Evaluation of Interactions between SARS-CoV-2 RBD and Full-Length ACE2 with Coarse-Grained Molecular Dynamics Simulations. 936-944 - Naiá Porã Santos, Lucianna Helene Santos, Mariana Torquato Quezado de Magalhães, Jian Lei, Rolf Hilgenfeld, Rafaela Salgado Ferreira, Lucas Bleicher:
Characterization of an Allosteric Pocket in Zika Virus NS2B-NS3 Protease. 945-957 - Cecilia Chávez-García, Jérôme Hénin, Mikko Karttunen:
Multiscale Computational Study of the Conformation of the Full-Length Intrinsically Disordered Protein MeCP2. 958-970 - Yaoxi Chen, Quan Chen, Haiyan Liu:
DEPACT and PACMatch: A Workflow of Designing De Novo Protein Pockets to Bind Small Molecules. 971-985 - Giuseppe Licari, Sepehr Dehghani-Ghahnaviyeh, Emad Tajkhorshid:
Membrane Mixer: A Toolkit for Efficient Shuffling of Lipids in Heterogeneous Biological Membranes. 986-996 - Farideh Badichi Akher, Abdolkarim Farrokhzadeh, Neil Ravenscroft, Michelle M. Kuttel:
Deciphering the Mechanism of Binding Selectivity of Chlorofluoroacetamide-Based Covalent Inhibitors toward L858R/T790M Resistance Mutation. 997-1013 - Ilaria Salutari, Amedeo Caflisch:
Dynamics of the Histone Acetyltransferase Lysine-Rich Loop in the Catalytic Core of the CREB-Binding Protein. 1014-1024 - Shalini Yadav, Sason Shaik, Shakir Ali Siddiqui, Surajit Kalita, Kshatresh Dutta Dubey:
Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ. 1025-1035 - Irina D. Pogozheva, Grant A. Armstrong, Lingyang Kong, Timothy J. Hartnagel, Carly A. Carpino, Stephen E. Gee, Danielle M. Picarello, Amanda S. Rubin, Jumin Lee, Soohyung Park, Andrei L. Lomize, Wonpil Im:
Comparative Molecular Dynamics Simulation Studies of Realistic Eukaryotic, Prokaryotic, and Archaeal Membranes. 1036-1051 - Yao Chi Chen, Yu-Hsien Chen, Jon D. Wright, Carmay Lim:
PPI-HotspotDB: Database of Protein-Protein Interaction Hot Spots. 1052-1060 - Anne Labarre, Julia K. Stille, Mihai Burai Patrascu, Andrew Martins, Joshua Pottel, Nicolas Moitessier:
Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds─Challenges and Opportunities. 1061-1077 - Suqing Zheng, Lei Wang, Jun Xiong, Guang Liang, Yong Xu, Fu Lin:
Consensus Prediction of Human Gut Microbiota-Mediated Metabolism Susceptibility for Small Molecules by Machine Learning, Structural Alerts, and Dietary Compounds-Based Average Similarity Methods. 1078-1099 - Sami T. Kurkinen, Jukka V. Lehtonen, Olli T. Pentikäinen, Pekka A. Postila:
Optimization of Cavity-Based Negative Images to Boost Docking Enrichment in Virtual Screening. 1100-1112 - Daniela Trisciuzzi, Lydia Siragusa, Massimo Baroni, Ida Autiero, Orazio Nicolotti, Gabriele Cruciani:
Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions. 1113-1125 - Anu R. Melge, Shraddha Parate, Keechilat Pavithran, Manzoor Koyakutty, C. Gopi Mohan:
Discovery of Anticancer Hybrid Molecules by Supervised Machine Learning Models and in Vitro Validation in Drug Resistant Chronic Myeloid Leukemia Cells. 1126-1146
Volume 62, Number 5, March 2022
- Issue Publication Information.
- Issue Editorial Masthead.
- Raphaël Robidas, Claude Y. Legault:
CalcUS: An Open-Source Quantum Chemistry Web Platform. 1147-1153 - Alexander von Wedelstedt, Gunther Goebel, Grit Kalies:
MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal-Organic Frameworks. 1154-1159 - Yuriy A. Abramov, Guangxu Sun, Qun Zeng:
Emerging Landscape of Computational Modeling in Pharmaceutical Development. 1160-1171 - Vytautas Gapsys, David F. Hahn, Gary Tresadern, David L. Mobley, Markus Rampp, Bert L. de Groot:
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. 1172-1177