J. Chem. Inf. Model.

Keyphrases

Publications

volume 63, number 8, 2023

Phu K. Tang, Prabir Khatua, Vincenzo Carnevale, Sharon M. Loverde
Exploration of the Nucleation Pathway for Supramolecular Fibers. J. Chem. Inf. Model. 63 (8) (2023)
Yanqing Duan, Li Fu, Xiao-Chen Zhang, Teng-Zhi Long, Yuan-Hang He, Zhao-Qian Liu, Ai-Ping Lu, Yafeng Deng, Chang-Yu Hsieh, Tingjun Hou, Dong-Sheng Cao
Prediction by Transferring Knowledge from Low-Fidelity Data. J. Chem. Inf. Model. 63 (8) (2023)
Mehrad Ansari, Andrew D. White
Serverless Prediction of Peptide Properties with Recurrent Neural Networks. J. Chem. Inf. Model. 63 (8) (2023)
Suvankar Ghosh, Tanumoy Sarkar, Sunanda Chatterjee, Priyadarshi Satpati
Bridging Thermodynamics, Antimicrobial Activity, and pH Sensitivity of Cationic Membranolytic Heptapeptides-A Computational and Experimental Study. J. Chem. Inf. Model. 63 (8) (2023)
Parisa Mollaei, Amir Barati Farimani
Activity Map and Transition Pathways of G Protein-Coupled Receptor Revealed by Machine Learning. J. Chem. Inf. Model. 63 (8) (2023)
Xiaoyue Ji, Xiaochen Cui, Zhengxin Li, Taeyoung Choi, Ying Wang, Wen Xiao, Yunshuo Zhao, Jinyin Zha, Jian Zhang, Hai-Feng Chen, Zhengtian Yu
Research and Evaluation of the Allosteric Protein-Specific Force Field Based on a Pre-Training Deep Learning Model. J. Chem. Inf. Model. 63 (8) (2023)
Labeeb Ali, Kaushik Sivaramakrishnan, Mohamed Shafi Kuttiyathil, Vignesh Chandrasekaran, Oday H. Ahmed, Mohammad Al-Harahsheh, Mohammednoor Altarawneh
Prediction of Thermogravimetric Data in Bromine Captured from Brominated Flame Retardants (BFRs) in e-Waste Treatment Using Machine Learning Approaches. J. Chem. Inf. Model. 63 (8) (2023)
Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling. J. Chem. Inf. Model. 63 (8) (2023)
Tuan Xu, Shuaizhang Li, Andrew J. Li, Jinghua Zhao, Srilatha Sakamuru, Wenwei Huang, Menghang Xia, Ruili Huang
Identification of Potent and Selective Acetylcholinesterase/Butyrylcholinesterase Inhibitors by Virtual Screening. J. Chem. Inf. Model. 63 (8) (2023)
Zahra Ghorbanali, Fatemeh Zare-Mirakabad, Mohammad Akbari, Najmeh Salehi, Ali Masoudi-Nejad
DrugRep-KG: Toward Learning a Unified Latent Space for Drug Repurposing Using Knowledge Graphs. J. Chem. Inf. Model. 63 (8) (2023)
Meenakshi Verma, Laxmikant Trivedi, Prema G. Vasudev
Interaction Patterns of Pyrazolopyrimidines with Receptor Proteins. J. Chem. Inf. Model. 63 (8) (2023)
Torben Gutermuth, Jochen Sieg, Tim Stohn, Matthias Rarey
Modeling with Alternate Locations in X-ray Protein Structures. J. Chem. Inf. Model. 63 (8) (2023)
Anupam Anand Ojha, Ambuj Srivastava, Lane W. Votapka, Rommie E. Amaro
Selectivity and Ranking of Tight-Binding JAK-STAT Inhibitors Using Markovian Milestoning with Voronoi Tessellations. J. Chem. Inf. Model. 63 (8) (2023)
Yoona Yang, Michael S. Eldred, Judit Zádor, Habib N. Najm
Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces. J. Chem. Inf. Model. 63 (8) (2023)
Francois Berenger, Koji Tsuda
3D-Sensitive Encoding of Pharmacophore Features. J. Chem. Inf. Model. 63 (8) (2023)
Kira R. Mills, Hedieh Torabifard
Antiporter. J. Chem. Inf. Model. 63 (8) (2023)
Afra Sabei, Talissa Gabriele Caldas Baia, Raphaël Saffar, Juliette Martin, Elisa Frezza
Internal Normal Mode Analysis Applied to RNA Flexibility and Conformational Changes. J. Chem. Inf. Model. 63 (8) (2023)
Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, Zachary W. Ulissi
: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions. J. Chem. Inf. Model. 63 (8) (2023)
Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski, Emilio Gallicchio, Gianni De Fabritiis
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series. J. Chem. Inf. Model. 63 (8) (2023)
Robert M. Raddi, Yunhui Ge, Vincent A. Voelz
BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations. J. Chem. Inf. Model. 63 (8) (2023)
Ernest Awoonor-Williams, Callum J. Dickson, Pascal Furet, Andrei A. Golosov, Viktor Hornak
Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors. J. Chem. Inf. Model. 63 (8) (2023)
Cristina González Fernández, Christoph Öhlknecht, Matthias Diem, Yerko Escalona, Eugenio Bringas, Gabriel Moncalián, Chris Oostenbrink, Inmaculada Ortiz
: An In Silico Study through MD Simulations. J. Chem. Inf. Model. 63 (8) (2023)

volume 63, number 9, 2023