Journal of Chemical Information and Modeling

Title Publication Date Language Citations
HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials2023/07/11English
Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase2023/06/27English
Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges2023/06/20English
Mechanistic Insights into Roseoflavin Synthesis by N,N-8-Demethyl-8-aminoriboflavin Dimethyltransferase (RosA): Molecular Dynamics Simulations and Residue Conservation Analysis2023/06/13English
On the Sensitivity and Affinity of Gold, Silver, and Platinum Surfaces against the SARS-CoV-2 Virus: A Comparative Computational Study2023/02/03English
Issue Editorial Masthead2022/12/26English
Issue Publication Information2022/12/26English
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry2022/12/26English
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal2023/01/31English
Quantum Dynamics and Bi Metal Force Field Parameterization Yielding Significant Antileishmanial Targets2023/02/02English
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations2022/12/28English
Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer’s Disease2023/01/17English
Interfacial Glucose to Regulate Hydrated Lipid Bilayer Properties: Influence of Concentrations2024/04/18English
FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology2024/04/23English
Early Aggregation Mechanism of SOD128–38 Based on Force Field Parameter of 5-Cyano-Tryptophan2024/04/23English
Dynamic Simulations of Interaction of the PEG-DPPE Micelle-Encapsulated Short-Chain Ceramides with the Raft-Included Membrane2024/04/23English
Mechanical Stability and Unfolding Pathways of Parallel Tetrameric G-Quadruplexes Probed by Pulling Simulations2024/04/17English
Protein Engineering with Lightweight Graph Denoising Neural Networks2024/04/17English
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios2024/04/17English
Leveraging Bidirectional Nature of Allostery To Inhibit Protein–Protein Interactions (PPIs): A Case Study of PCSK9–LDLR Interaction2024/04/14English
Intramolecular and Water Mediated Tautomerism of Solvated Glycine2024/04/15English
Solvate Suite: A Command-Line Interface for Molecular Simulations and Multiscale Microsolvation Modeling2024/04/15English
Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue2024/04/19English
Machine Learning of Three-Dimensional Protein Structures to Predict the Functional Impacts of Genome Variation2024/04/18English
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites2024/04/22English
Prevention of Leakage in Machine Learning Prediction for Polymer Composite Properties2024/04/20English
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations2024/04/19English
Enhancing Coarse-Grained Models through Machine Learning2024/04/22English
Issue Publication Information2024/04/22English
ORDerly: Data Sets and Benchmarks for Chemical Reaction Data2024/04/22English