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ORCIDJournal of Chemical Information and Modeling, Volume 60
Volume 60, Number 1, January 2020
- Kira A. Armacost
, Sereina Riniker, Zoe Cournia:
Novel Directions in Free Energy Methods and Applications. 1-5 - Francesca Peccati:
NCIPLOT4 Guide for Biomolecules: An Analysis Tool for Noncovalent Interactions. 6-10 - Guanglei Cui, Alan P. Graves, Eric S. Manas:
GRAM: A True Null Model for Relative Binding Affinity Predictions. 11-16 - Congcong Gong, Chuanli Hou, Maojin Yao, Jiaoyan Ren:
New Discoveries in Hybrid Orbitals to Characterize Molecules and Predict Biomolecular Interactions. 17-21 - Vadim Korolev, Artem Mitrofanov, Alexandru Korotcov, Valery Tkachenko:
Graph Convolutional Neural Networks as "General-Purpose" Property Predictors: The Universality and Limits of Applicability. 22-28 - Seung Hwan Hong, Seongok Ryu, Jaechang Lim, Woo Youn Kim:
Molecular Generative Model Based on an Adversarially Regularized Autoencoder. 29-36 - Pingjian Ding, Cong Shen, Zihan Lai, Cheng Liang, Guanghui Li, Jiawei Luo:
Incorporating Multisource Knowledge To Predict Drug Synergy Based on Graph Co-regularization. 37-46 - Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang:
Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks. 47-55 - Vikram Sundar, Lucy J. Colwell:
The Effect of Debiasing Protein-Ligand Binding Data on Generalization. 56-62 - Li Fu, Lu Liu, Zhi-Jiang Yang, Pan Li, Jun-Jie Ding, Yong-Huan Yun, Ai-Ping Lu, Tingjun Hou, Dong-Sheng Cao:
Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis. 63-76 - Yibo Li, Jianxing Hu, Yanxing Wang, Jielong Zhou, Liangren Zhang, Zhenming Liu:
DeepScaffold: A Comprehensive Tool for Scaffold-Based De Novo Drug Discovery Using Deep Learning. 77-91 - Yan Yang, Yanmin Zhang, Yi Hua, Xingye Chen, Yuanrong Fan, Yuchen Wang, Li Liang, Chenglong Deng, Tao Lu, Yadong Chen, Haichun Liu:
In Silico Design and Analysis of a Kinase-Focused Combinatorial Library Considering Diversity and Quality. 92-107 - Feroz Farazi, Jethro Akroyd, Sebastian Mosbach, Philipp Buerger, Daniel Nurkowski, Maurin Salamanca, Markus Kraft:
OntoKin: An Ontology for Chemical Kinetic Reaction Mechanisms. 108-120 - Alice Capecchi, Alain Zhang, Jean-Louis Reymond:
Populating Chemical Space with Peptides Using a Genetic Algorithm. 121-132 - Irene Luque Ruiz, Miguel Ángel Gómez-Nieto:
Building Highly Reliable Quantitative Structure-Activity Relationship Classification Models Using the Rivality Index Neighborhood Algorithm with Feature Selection. 133-151 - Tigran M. Abramyan, Yi An, Dmitri Kireev:
Off-Pocket Activity Cliffs: A Puzzling Facet of Molecular Recognition. 152-161 - Mengna Lin, Lin-Tai Da:
Refolding Dynamics of gp41 from Pre-fusion to Pre-hairpin States during HIV-1 Entry. 162-174 - Richard Mariadasse, Sanjay Kumar Choubey, Jeyaraman Jeyakanthan:
Insights into Exogenous Tryptophan-Mediated Allosteric Communication and Helical Transition of TRP Protein for Transcription Regulation. 175-191 - Callum J. Dickson, Camilo Velez-Vega, José S. Duca:
Revealing Molecular Determinants of hERG Blocker and Activator Binding. 192-203 - Nguyen Thanh Nguyen, Trung Hai Nguyen, T. Ngoc Han Pham, Nguyen Truong Huy, Mai Van Bay, Minh Quan Pham, Pham Cam Nam, Van V. Vu, Son Tung Ngo:
Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity. 204-211 - Rabindranath Paul, Sandip Paul:
Computational Study of Encapsulation of Polyaromatic Hydrocarbons by Endo-Functionalized Receptors in Nonpolar Medium. 212-225 - Pharit Kamsri, Chayanin Hanwarinroj, Naruedon Phusi, Thimpika Pornprom, Kampanart Chayajarus, Auradee Punkvang, Nitima Suttipanta, Potjanee Srimanote, Khomson Suttisintong, Chomphunuch Songsiriritthigul, Patchreenart Saparpakorn, Supa Hannongbua, Siriluk Rattanabunyong, Supaporn Seetaha, Kiattawee Choowongkomon, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Zhaoqiang Chen, Weiliang Zhu, Rosemary A. Blood, Yuiko Takebayashi, Philip Hinchliffe, Adrian J. Mulholland, James Spencer, Pornpan Pungpo:
Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography. 226-234 - Wenli Wang, Lan Zheng, Wei Li, Chen Zhu, Weiqing Peng, Bing Han, Wei Fu:
Design, Synthesis, and Structure-Activity Relationship Studies of Novel Indolyalkylpiperazine Derivatives as Selective 5-HT1A Receptor Agonists. 235-248 - Alex Zhou, Michael Schauperl, Paul S. Nerenberg:
Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models. 249-258 - Mark A. J. Koenis, Olivier Visser, Lucas Visscher, Wybren J. Buma, Valentin P. Nicu:
GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra. 259-267 - Miguel Ponce-Vargas, Corentin Lefebvre, Jean-Charles Boisson, Eric Henon:
Atomic Decomposition Scheme of Noncovalent Interactions Applied to Host-Guest Assemblies. 268-278 - Matthias Diem, Chris Oostenbrink:
Hamiltonian Reweighing To Refine Protein Backbone Dihedral Angle Parameters in the GROMOS Force Field. 279-288 - Joseph M. Jakubowski, Asuka A. Orr, Doan A. Le, Phanourios Tamamis:
Interactions between Curcumin Derivatives and Amyloid-β Fibrils: Insights from Molecular Dynamics Simulations. 289-305 - Zhenlu Li, Matthias Buck:
Computational Design of Myristoylated Cell-Penetrating Peptides Targeting Oncogenic K-Ras.G12D at the Effector-Binding Membrane Interface. 306-315 - Quan Van Vo, Adam Mechler:
In Silico Study of the Radical Scavenging Activities of Natural Indole-3-Carbinols. 316-321 - Leandro Oliveira Bortot, Zahedeh Bashardanesh, David van der Spoel:
Making Soup: Preparing and Validating Models of the Bacterial Cytoplasm for Molecular Simulation. 322-331 - Maninder Singh, Vikash Kumar, Kamakshi Sikka, Ravi Thakur, Munesh Kumar Harioudh, Durga Prasad Mishra, Jimut Kanti Ghosh, Mohammad Imran Siddiqi:
Computational Design of Biologically Active Anticancer Peptides and Their Interactions with Heterogeneous POPC/POPS Lipid Membranes. 332-341 - Abdennour Braka, Norbert Garnier, Pascal Bonnet, Samia Aci-Sèche:
Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations. 342-348 - Maywan Hariono, Rina F. Nuwarda, Muhammad Yusuf, Rollando Rollando, Riris Istighfari Jenie, Belal Al-Najjar, Jeffry Julianus, Kevin C. Putra, Ervan S. Nugroho, Yohanes K. Wisnumurti, Sangga P. Dewa, Benedictus W. Jati, Reynaldo Tiara, Ratna D. Ramadani, Lailatul Qodria, Habibah A. Wahab:
Arylamide as Potential Selective Inhibitor for Matrix Metalloproteinase 9 (MMP9): Design, Synthesis, Biological Evaluation, and Molecular Modeling. 349-359 - Eva-Maria Zangerl-Plessl, Martin Berger, Martina Drescher, Yong Chen, Wei Wu, Nuno Maulide, Michael Sanguinetti, Anna Stary-Weinzinger:
Toward a Structural View of hERG Activation by the Small-Molecule Activator ICA-105574. 360-371 - Luca Pinzi, Giulio Rastelli:
Identification of Target Associations for Polypharmacology from Analysis of Crystallographic Ligands of the Protein Data Bank. 372-390 - Sheng Chen, Zhe Sun, Lihua Lin, Zifeng Liu, Xun Liu, Yutian Chong, Yutong Lu, Huiying Zhao, Yuedong Yang:
To Improve Protein Sequence Profile Prediction through Image Captioning on Pairwise Residue Distance Map. 391-399 - Cong Fan, Ping-pui Wong, Huiying Zhao:
DStruBTarget: Integrating Binding Affinity with Structure Similarity for Ligand-Binding Protein Prediction. 400-409 - Xiaoqiang Huang, Robin Pearce, Yang Zhang:
Toward the Accuracy and Speed of Protein Side-Chain Packing: A Systematic Study on Rotamer Libraries. 410-420 - Neeraj Kumar, Damini Sood, Neera Sharma, Ramesh Chandra:
Multiepitope Subunit Vaccine to Evoke Immune Response against Acute Encephalitis. 421-433
Volume 60, Number 2, February 2020
- Thereza A. Soares, Habibah A. Wahab:
Outlook on the Development and Application of Molecular Simulations in Latin America. 435-438 - Lucas A. Silva, Julio C. G. Correia:
GEMS-Pack: A Graphical User Interface for the Packmol Program. 439-443 - Roy González-Alemán, David Hernández-Castillo, Alejandro Rodríguez-Serradet, Julio Caballero, Erix Wiliam Hernández-Rodríguez, Luis Alberto Montero-Cabrera:
BitClust: Fast Geometrical Clustering of Long Molecular Dynamics Simulations. 444-448 - Ariane Nunes-Alves:
From Brazil to Germany: Challenges and Advantages. 449-451 - Gabriel Ravanhani Schleder, Antonio Claudio M. Padilha, Alexandre Reily Rocha, Gustavo Martini Dalpian, Adalberto Fazzio:
Ab Initio Simulations and Materials Chemistry in the Age of Big Data. 452-459 - Ariel Fernández:
Artificial Intelligence Steering Molecular Therapy in the Absence of Information on Target Structure and Regulation. 460-466 - Roy González-Alemán, David Hernández-Castillo, Julio Caballero, Luis Alberto Montero-Cabrera:
Quality Threshold Clustering of Molecular Dynamics: A Word of Caution. 467-472 - Denys E. S. Santos, Frederico J. S. Pontes, Roberto D. Lins, Kaline Coutinho, Thereza A. Soares:
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. 473-484 - Rafael Maglia de Souza, Leonardo José Amaral de Siqueira, Mikko Karttunen, Luis Gustavo Dias:
Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries. 485-499 - Eduardo R. Almeida, Leonardo A. De Souza, Wagner B. De Almeida, Hélio F. Dos Santos:
Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study. 500-512 - Edvonaldo Florêncio e Silva, Edna S. Machado, Iane B. Vasconcelos, Severino A. Junior, José Diogo L. Dutra, Ricardo Oliveira Freire, Nivan B. da Costa Jr.:
Are the Absorption Spectra of Doxorubicin Properly Described by Considering Different Tautomers? 513-521 - Rafael Maglia de Souza, R. H. Ratochinski, Mikko Karttunen, Luis Gustavo Dias:
Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse-Grained Model: Micelles, Bicelles, and Reverse Micelles. 522-536 - Krys E. A. Batista, Vivianne K. Ocampo-Restrepo, Marinalva D. Soares, Marcos G. Quiles, Maurício J. Piotrowski, Juarez L. F. Da Silva:
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters. 537-545 - Paulo Henrique Borges Ferreira, Frederico Campos Freitas, Michelle E. McCully, Gabriel Gouvêa Slade, Ronaldo Junio de Oliveira:
The Role of Electrostatics and Folding Kinetics on the Thermostability of Homologous Cold Shock Proteins. 546-561 - Felipe R. S. Santos, William G. Lima, Eduardo H. B. Maia, Letícia C. Assis, Danilo Davyt, Alex Gutterres Taranto, Jaqueline M. S. Ferreira:
Identification of a Potential Zika Virus Inhibitor Targeting NS5 Methyltransferase Using Virtual Screening and Molecular Dynamics Simulations. 562-568 - Franccesca Fornasier, Lucas Miguel Pereira Souza, Felipe Rodrigues Souza, Franceline Reynaud, André Silva Pimentel:
Lipophilicity of Coarse-Grained Cholesterol Models. 569-577 - Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, José Fernando Ruggiero Bachega, Gerd Bruno Rocha:
Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors. 578-591 - Fiorella Cravero, Santiago Schustik, María Jimena Martínez, Gustavo E. Vazquez, Mónica Fátima Díaz, Ignacio Ponzoni:
Feature Selection for Polymer Informatics: Evaluating Scalability and Robustness of the FS4RVDD Algorithm Using Synthetic Polydisperse Data Sets. 592-603 - Laura Mortara, Hernan Chaimovich, Iolanda M. Cuccovia, Dominik Horinek, Filipe S. Lima:
Dehydration Determines Hydrotropic Ion Affinity for Zwitterionic Micelles. 604-610 - Fernando Alvarez-Ramírez, Yosadara Ruiz-Morales:
Database of Nuclear Independent Chemical Shifts (NICS) versus NICSZZ of Polycyclic Aromatic Hydrocarbons (PAHs). 611-620 - Lucas G. Viviani, Erika Piccirillo, Henning Ulrich, Antonia T. do Amaral:
Virtual Screening Approach for the Identification of Hydroxamic Acids as Novel Human Ecto-5′-Nucleotidase Inhibitors. 621-630 - Pablo R. Arantes, Conrado Pedebos, Marcelo Depólo Polêto, Laercio Pol-Fachin, Hugo Verli:
The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains. 631-643 - Yaicel G. Proenza, Ricardo L. Longo:
Simulation of the Adsorption and Release of Large Drugs by ZIF-8. 644-652 - Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng, Hongbin Li, Guilherme Menegon Arantes:
Modeling the Hydrolysis of Iron-Sulfur Clusters. 653-660 - Jessé G. Neumann, Hubert Stassen:
Anion Effect on Gas Absorption in Imidazolium-Based Ionic Liquids. 661-666 - Karina B. Santos, Isabella A. Guedes, Ana L. M. Karl, Laurent Emmanuel Dardenne:
Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein-Peptide Data Set. 667-683 - João L. de Meirelles, Felipe C. Nepomuceno, Jorge Peña-García, Ricardo Rodríguez-Schmidt, Horacio Pérez Sánchez, Hugo Verli:
Current Status of Carbohydrates Information in the Protein Data Bank. 684-699 - Sarah Arvelos, Carla Eponina Hori:
ReaxFF Study of Ethanol Oxidation in O2/N2 and O2/CO2 Environments at High Temperatures. 700-713 - Caio P. de Castro, Thiago A. de Assis, Roberto Rivelino, Fernando de B. Mota, Caio M. C. de Castilho, Richard G. Forbes:
Modeling the Field Emission Enhancement Factor for Capped Carbon Nanotubes Using the Induced Electron Density. 714-721 - Juan I. Melo, Alejandro F. Maldonado, Gustavo A. Aucar:
Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations. 722-730 - Felipe R. S. Santos, Damiana A. F. Nunes, William G. Lima, Danilo Davyt, Luciana L. Santos, Alex G. Taranto, Jaqueline M. S. Ferreira:
Identification of Zika Virus NS2B-NS3 Protease Inhibitors by Structure-Based Virtual Screening and Drug Repurposing Approaches. 731-737 - Paulo R. M. Pereira, Jéssica de O. Araújo, José Rogério A. Silva, Cláudio Nahum Alves, Jerônimo Lameira, Anderson Henrique Lima e Lima:
Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling. 738-746 - Alvaro J. Lopez, Emília P. Barros, Leandro Martínez:
On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations. 747-755 - Giacomo Rossino, Ivana Orellana, Julio Caballero, Dirk Schepmann, Bernhard Wünsch, Marta Rui, Daniela Rossi, Mariela González-Avendaño, Simona Collina, Ariela Vergara Jaque:
New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative. 756-765 - Jorddy Neves Cruz, Mozaniel Santana de Oliveira, Sebastião Gomes Silva, Antonio Pedro da Silva Souza Filho, Daniel Santiago Pereira, Anderson Henrique Lima e Lima, Eloisa Helena de Aguiar Andrade:
Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation. 766-776 - Rodrigo Aguayo-Ortiz, Laura Dominguez:
Effects of Mutating Trp42 Residue on γD-Crystallin Stability. 777-785 - Brianda L. Santini, Matías Zúñiga-Bustos, Abraham Vidal-Limon, Joel B. Alderete, Sergio A. Aguila, Verónica A. Jiménez:
In Silico Design of Novel Mutant Anti-MUC1 Aptamers for Targeted Cancer Therapy. 786-793 - N. R. Carina Alves, Adali Pecci, Lautaro D. Alvarez:
Structural Insights into the Ligand Binding Domain of the Glucocorticoid Receptor: A Molecular Dynamics Study. 794-804 - Antistio Alviz-Amador, Rodrigo Galindo-Murillo, Humberto Pérez-González, Erika Rodríguez-Cavallo, Ricardo Vivas-Reyes, Darío Méndez-Cuadro:
Effect of 4-HNE Modification on ZU5-ANK Domain and the Formation of Their Complex with β-Spectrin: A Molecular Dynamics Simulation Study. 805-820 - Elias D. López, Osvaldo Burastero, Juan Pablo Arcon, Lucas A. Defelipe, Natalie G. Ahn, Marcelo A. Marti, Adrian Gustavo Turjanski:
Kinase Activation by Small Conformational Changes. 821-832 - Federico A. Olivieri, Osvaldo Burastero, Salvador I. Drusin, Lucas A. Defelipe, Diana E. Wetzler, Adrian Gustavo Turjanski, Marcelo A. Marti:
Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations. 833-842 - Jonathan Alexis Semelak, Federica Battistini, Rafael Radi, Madia Trujillo, Ari Zeida, Dario A. Estrin:
Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide. 843-853 - Cecilia Prudkin-Silva, Oscar E. Pérez, Karina D. Martínez, Fernando Luís Barroso da Silva:
Combined Experimental and Molecular Simulation Study of Insulin-Chitosan Complexation Driven by Electrostatic Interactions. 854-865 - Ángel Santiago, Rodrigo Said Razo-Hernández, Nina Pastor:
Revealing the Structural Contributions to Thermal Adaptation of the TATA-Box Binding Protein: Molecular Dynamics and QSPR Analyses. 866-879 - Clauber Henrique Costa, Vinícius Bonatto, Alberto M. dos Santos, Jerônimo Lameira, Andrei Leitão, Carlos Alberto Montanari:
Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. 880-889 - André A. O. Reis, Raphael S. R. Sayegh, Sandro R. Marana, Guilherme Menegon Arantes:
Combining Free Energy Simulations and NMR Chemical-Shift Perturbation To Identify Transient Cation-π Contacts in Proteins. 890-897 - Jocelyn Solorza, Rodrigo Recabarren, Jans H. Alzate-Morales:
Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study. 898-914 - Fernanda Mendoza, Fabiola E. Medina, Verónica A. Jiménez, Gonzalo A. Jaña:
Catalytic Role of Gln202 in the Carboligation Reaction Mechanism of Yeast AHAS: A QM/MM Study. 915-922 - Vanesa Racigh, Agustín Ormazábal, Juliana Palma, Gustavo Pierdominici-Sottile:
Positively Charged Residues in the Head Domain of P2X4 Receptors Assist the Binding of ATP. 923-932 - Fernanda Mendoza, Gonzalo A. Jaña:
Unveiling the Dynamical and Structural Features That Determine the Orientation of the Acceptor Substrate in the Landomycin Glycosyltransferase LanGT2 and Its Variant with C-Glycosylation Activity. 933-943 - Sergio A. Poveda-Cuevas, Catherine Etchebest, Fernando Luís Barroso da Silva:
Identification of Electrostatic Epitopes in Flavivirus by Computer Simulations: The PROCEEDpKa Method. 944-963 - Pablo G. Garay, Exequiel E. Barrera, Sergio Pantano:
Post-Translational Modifications at the Coarse-Grained Level with the SIRAH Force Field. 964-973 - Matías Martínez, Christopher D. Cooper, Adolfo B. Poma, Horacio V. Guzman:
Free Energies of the Disassembly of Viral Capsids from a Multiscale Molecular Simulation Approach. 974-981 - Fernando Bruno da Silva, Vinícius Martins de Oliveira, Murilo Nogueira Sanches, Vinícius G. Contessoto, Vitor B. P. Leite:
Rational Design of Chymotrypsin Inhibitor 2 by Optimizing Non-Native Interactions. 982-988 - Simón Poblete, Tomás Pérez-Acle:
Brief Comparison between Experimental and Computationally Generated Ensembles of RNA Dinucleotides. 989-994 - Pilar A. Vásquez, Felipe Vidal, Josefa Torres, Verónica A. Jiménez, Leonardo Guzmán:
Rational Design and In Vitro Evaluation of Novel Peptides Binding to Neuroligin-1 for Synaptic Targeting. 995-1004 - José X. Lima Neto, Katyanna S. Bezerra, Emmanuel D. Barbosa, Jonas I. N. Oliveira, Vinícius Manzoni, Vanessa P. Soares-Rachetti, Eudenílson L. Albuquerque, Umberto Laino Fulco:
Exploring the Binding Mechanism of GABAB Receptor Agonists and Antagonists through in Silico Simulations. 1005-1018 - Natali Acosta-Tapia, Johan Fabian Galindo, Rosa Baldiris:
Insights into the Effect of Lowe Syndrome-Causing Mutation p.Asn591Lys of OCRL-1 through Protein-Protein Interaction Networks and Molecular Dynamics Simulations. 1019-1027 - Mariana Laureano de Souza, Celso de Oliveira Rezende Junior, Rafaela Salgado Ferreira, Rocio Marisol Espinoza Chávez, Leonardo L. G. Ferreira, Brian W. Slafer, Luma G. Magalhães, Renata Krogh, Glaucius Oliva, Fabio Cardoso Cruz, Luiz Carlos Dias, Adriano D. Andricopulo:
Discovery of Potent, Reversible, and Competitive Cruzain Inhibitors with Trypanocidal Activity: A Structure-Based Drug Design Approach. 1028-1041 - Ernesto Contreras-Torres, Yovani Marrero-Ponce, Julio E. Terán, César R. García-Jacas, Carlos A. Brizuela, Juan Carlos Sánchez-Rodríguez:
MuLiMs-MCoMPAs: A Novel Multiplatform Framework to Compute Tensor Algebra-Based Three-Dimensional Protein Descriptors. 1042-1059 - Marcelo Querino Lima Afonso, Néli José da Fonseca Jr., Lucas Carrijo de Oliveira, Francisco Pereira Lobo, Lucas Bleicher:
Coevolved Positions Represent Key Functional Properties in the Trypsin-Like Serine Proteases Protein Family. 1060-1068
Volume 60, Number 3, March 2020
- Igor V. Tetko, Alexander Tropsha:
Joint Virtual Special Issue on Computational Toxicology. 1069-1071 - Kenneth M. Merz Jr., Gianni De Fabritiis, Guo-Wei Wei:
JCIM Special Issue on Generative Models for Molecular Design. 1072 - Jingru Xie, Kexin Zhang, Aaron T. Frank:
PyShifts: A PyMOL Plugin for Chemical Shift-Based Analysis of Biomolecular Ensembles. 1073-1078 - Jocelyn Sunseri, David Ryan Koes:
libmolgrid: Graphics Processing Unit Accelerated Molecular Gridding for Deep Learning Applications. 1079-1084 - Oya Wahl, Thomas Sander:
Tautobase: An Open Tautomer Database. 1085-1089 - Devendra K. Dhaked, Laura Guasch, Marc C. Nicklaus:
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses. 1090-1100 - Thanh-Hoang Nguyen-Vo, Loc Nguyen, Nguyet Do, Thien-Ngan Nguyen, Khang Trinh, Hung Cao, Ly Le:
Plant Metabolite Databases: From Herbal Medicines to Modern Drug Discovery. 1101-1110 - Ece Asilar, Jennifer Hemmerich, Gerhard F. Ecker:
Image Based Liver Toxicity Prediction. 1111-1121