Journal of Chemical Information and Modeling

Article	Citations
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors	2664
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein–Cyclic Peptide Complexes	504
Computational Study of Driving Forces in ATSP, PDIQ, and P53 Peptide Binding: C═O···C═O Tetrel Bonding Interactions at Work	404
Role of Stacking Interactions in the Stability of Primitive Genetics: A Quantum Chemical View	175
Issue Editorial Masthead	173
ADMET-PrInt: Evaluation of ADMET Properties: Prediction and Interpretation	161
An Automated Approach for Domain-Specific Knowledge Graph Generation─Graph Measures and Characterization	147
Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation	131
DO-GMA: An End-to-End Drug–Target Interaction Identification Framework with a Depthwise Overparameterized Convolutional Network and the Gated Multihead Attention Mechanism	129
Improved Structure-Based Histidine pKa Prediction for pH-Responsive Protein Design	127
Comparative Analysis of Recurrent Neural Networks with Conjoint Fingerprints for Skin Corrosion Prediction	122
VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations	115
ComNet: A Multiview Deep Learning Model for Predicting Drug Combination Side Effects	112
Identifying Protein-Nucleotide Binding Residues via Grouped Multi-task Learning and Pre-trained Protein Language Models	106
Peptide-Aware Chemical Language Model Successfully Predicts Membrane Diffusion of Cyclic Peptides	95
DENVIS: Scalable and High-Throughput Virtual Screening Using Graph Neural Networks with Atomic and Surface Protein Pocket Features	92
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces	92
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II	84
Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography	83
Evaluating Machine Learning Methods of Analyzing Multiclass Metabolomics	83
Hotspot Identification and Drug Design of Protein–Protein Interaction Modulators Using the Fragment Molecular Orbital Method	78
Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference	76
Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction	76
Simulated Drug Efflux for the AbgT Family of Membrane Transporters	75
Targeted Redesign of Suramin Analogs for Novel Antimicrobial Lead Development	75

Classification Model for the Second Extracellular Loop of Class A GPCRs	75
All-Atom Simulations Reveal a Key Interaction Network in the HLA-E/NKG2A/CD94 Immune Complex Fine-Tuned by the Nonameric Peptide	72
Dynamics and Allosteric Information Pathways of Unphosphorylated c-Cbl	71
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design	71
Impact of DNA Adduct Size, Number, and Relative Position on the Toxicity of Aromatic Amines: A Molecular Dynamics Case Study of ANdG- and APdG-Containing DNA Duplexes	69
Can Current Molecular Docking Methods Accurately Predict RNA Inhibitors?	67
Identifying Metal Binding Sites in Proteins Using Homologous Structures, the MADE Approach	66
Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level View of the Functional Intermediate States	66
Data-Driven Prediction of Configurational Stability of Molecule-Adsorbed Heterogeneous Catalysts	65
De Novo Transmembrane Aggregation of Aβ10–40 Peptides in an Anionic Lipid Bilayer	64
Issue Editorial Masthead	64
Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors	63
Issue Editorial Masthead	63
Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences	63
Issue Publication Information	61
ProPores2: Web Service and Stand-Alone Tool for Identifying, Manipulating, and Visualizing Pores in Protein Structures	59
Pynta─An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics	59
Issue Publication Information	58
PSW-Designer: An Open-Source Computational Platform for the Design and Virtual Screening of Photopharmacological Ligands	58
Discovery of Novel Acetylcholinesterase Inhibitors by Virtual Screening, In Vitro Screening, and Molecular Dynamics Simulations	58
Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride	56
Mebendazole’s Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90	56
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search	56
Hysteresis Elimination for an Anisotropic Liquid-Crystal Model via Molecule Design and Replica-Exchange Optimization	55
Identification of Family-Specific Features in Cas9 and Cas12 Proteins: A Machine Learning Approach Using Complete Protein Feature Spectrum	55
Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual Prescreening	54
CHARMM-GUI Ligand Designer for Template-Based Virtual Ligand Design in a Binding Site	52
On Quality Thresholds for the Clustering of Molecular Structures	52
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach	52
CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data	51
Issue Publication Information	50
Issue Publication Information	50
Issue Publication Information	49
Structure-Based Discovery of a Novel Class of Small-Molecule Pure Antagonists of Integrin αVβ3	49
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry	49
Issue Publication Information	48
Issue Editorial Masthead	48
Issue Editorial Masthead	48
Issue Publication Information	47
Bridging the Coordination Chemistry of Small Compounds and Metalloproteins Using Machine Learning	46
Allosteric Boost by TAB1 on the TAK1 Kinase Favorably Sculpts the Thermodynamic Landscape of Activation	46
Predictive Models to Identify Small Molecule Activators and Inhibitors of Opioid Receptors	46
Improving ΔΔG Predictions with a Multitask Convolutional Siamese Network	46
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions	46
Analysis of Binding Modes of Antigen–Antibody Complexes by Molecular Mechanics Calculation	46
Unraveling the Role of Hydrogen Bonds in Thrombin via Two Machine Learning Methods	46
Similarities and Differences in Ligand Binding to Protein and RNA Targets: The Case of Riboflavin	45
Exploring Aromatic Cage Flexibility Using Cosolvent Molecular Dynamics Simulations─An In-Silico Case Study of Tudor Domains	45
Issue Publication Information	44
Correction to “Structural Insights into Characterizing Binding Sites in Epidermal Growth Factor Receptor Kinase Mutants”	43

Correction to “SolTranNet—A Machine Learning Tool for Fast Aqueous Solubility Prediction”	43
ChatGPT in Drug Discovery: A Case Study on Anticocaine Addiction Drug Development with Chatbots	43
Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method	43
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors	42
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach	42
Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1,2,3-Dithiazoles	41
Improving Anticancer Drug Selection and Prioritization via Neural Learning to Rank	40
Reparameterization of Non-Bonded Parameters for Copper Ions in Plastocyanin: An Adaptive Force Matching Study	40
Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V Inhibitors	40
Combining Deep Learning Neural Networks with Genetic Algorithms to Map Nanocluster Configuration Spaces with Quantum Accuracy at Low Computational Cost	40
Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors	40
Iterative Landmark-Based Umbrella Sampling (ILBUS) Protocol for Sampling of Conformational Space of Biomolecules	40
Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields	40
Exploration, Representation, and Rationalization of the Conformational Phase Space of N-Glycans	39
Effect of Lithium Drug on Binding Affinities of Glycogen Synthase Kinase-3 β to Its Network Partners: A New Computational Approach	39
DrugSynthMC: An Atom-Based Generation of Drug-like Molecules with Monte Carlo Search	38
AFP-SPTS: An Accurate Prediction of Antifreeze Proteins Using Sequential and Pseudo-Tri-Slicing Evolutionary Features with an Extremely Randomized Tree	38
Identification of Small-Molecule Antagonists Targeting the Growth Hormone Releasing Hormone Receptor (GHRHR)	38
An Uncertainty-Guided Deep Learning Method Facilitates Rapid Screening of CYP3A4 Inhibitors	37
Issue Editorial Masthead	37
Issue Editorial Masthead	37
MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis–Trans Isomeric Structures	37
Revealing the Formation Dynamics of Janus Polymer Particles: Insights from Experiments and Molecular Dynamics	37
Algorithm for the Pruning of Synthesis Graphs	37
Recognition and Binding of RsmE to an AGGAC Motif of RsmZ: Insights from Molecular Dynamics Simulations	37
Editorial: Editing DNA and RNA through Computations	37
Transferable Ring Corrections for Predicting Enthalpy of Formation of Cyclic Compounds	37
Predicting Small Molecule Binding Nucleotides in RNA Structures Using RNA Surface Topography	37
Structure–Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis	36
Issue Publication Information	36
Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening	36
Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A2A and A1 Adenosine Receptors Using Coarse-Grained Molecular Dynamics Simula	36
Discovery of the Lead Molecules Targeting the First Step of the Histidine Biosynthesis Pathway of Acinetobacter baumannii	36
BILN: A Human-Readable Line Notation for Complex Peptides	35
Redundancy Analysis to Reduce the High-Dimensional Near-Infrared Spectral Information to Improve the Authentication of Olive Oil	35
Structure Determination of Challenging Protein–Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations	34
Issue Publication Information	34
Peripheral Linker Mediates Acyl Carrier Protein’s Recognition of Dehydratase and Stabilizes Type-I Mycobacterium tuberculosis Fatty Acid Synthase	34
Issue Editorial Masthead	34
From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials	34
Molecular Insights on the Conformational Transitions and Activity Regulation of the c-Met Kinase Induced by Ligand Binding	33
Predicting Protein–Protein Interactions Using Symmetric Logistic Matrix Factorization	33
Highly Similar Sequence and Structure Yet Different Biophysical Behavior: A Computational Study of Two Triosephosphate Isomerases	33
TFRegNCI: Interpretable Noncovalent Interaction Correction Multimodal Based on Transformer Encoder Fusion	33
Development of a Fluctuating Charge Model for Zinc-Containing Metalloproteins	33
CHARMM36 All-Atom Gas Model for Lipid Nanobubble Simulation	32
Simulation-Guided Molecular Modeling of Nisin and Lipid II Assembly and Membrane Pore Formation	32
Interaction of Asn297-Linked Glycan Ligands with the Fc Fragment of the Immunoglobulin Class G1: A Molecular Dynamics Simulation Study	32
Conformational Selection of α-Synuclein Tetramers at Biological Interfaces	32
An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications	32
A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase	32
Improving Predictive Efficacy for Drug Resistance in Novel HIV-1 Protease Inhibitors through Transfer Learning Mechanisms	32
Issue Publication Information	32
Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors	31
Network Medicine Approach Unravels Endophenotype Signature in Alzheimer’s Disease through Large-Scale Comparative Proteomics Analysis: Vascular Dysfunction as a Prime Example	31
Discovery of Potent Covalent CRM1 Inhibitors Via a Customized Structure-Based Virtual Screening Pipeline and Bioassays	31
Diffusion Models in De Novo Drug Design	31
Influence of Wobbling Tryptophan and Mutations on PET Degradation Explored by QM/MM Free Energy Calculations	31
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach	31
Integrating Data Mining and Natural Language Processing to Construct a Melting Point Database for Organometallic Compounds	30
E2EATP: Fast and High-Accuracy Protein–ATP Binding Residue Prediction via Protein Language Model Embedding	30
A Novel “Activation Switch” Motif Common to All Aminergic Receptors	30
MHIPM: Accurate Prediction of Microbe-Host Interactions Using Multiview Features from a Heterogeneous Microbial Network	30
Modeling Protein–Glycan Interactions with HADDOCK	30
Molecular Insights into the Covalent Binding of Zoxamide to the β-Tubulin of Botrytis cinerea	30
Direct Observation of Seeded Conformational Conversion of hIAPP In Silico Reveals the Mechanisms for Morphological Dependence and Asymmetry of Fibril Growth	30
Misunderstandings Regarding Sampling and the Role of Statistics in AI	30
NRIMD, a Web Server for Analyzing Protein Allosteric Interactions Based on Molecular Dynamics Simulation	30
Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots	30
Investigation of the Inhibition Mechanism of Xanthine Oxidoreductase by Oxipurinol: A Computational Study	30
A Simple Way to Incorporate Target Structural Information in Molecular Generative Models	30
Combining Data-Driven and Structure-Based Approaches in Designing Dual PARP1-BRD4 Inhibitors for Breast Cancer Treatment	30
Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides	29
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal	29
PoSSuM v.3: A Major Expansion of the PoSSuM Database for Finding Similar Binding Sites of Proteins	29
Characterization of Hydrophilic α-Helical Hot Spots on the Protein–Protein Interaction Interfaces for the Design of α-Helix Mimetics	29
Prediction of Aptamer–Small-Molecule Interactions Using Metastable States from Multiple Independent Molecular Dynamics Simulations	29
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts	29
CNSMolGen: A Bidirectional Recurrent Neural Network-Based Generative Model for De Novo Central Nervous System Drug Design	29
Issue Editorial Masthead	29

Understanding the Modulatory Role of E2012 on the γ-Secretase–Substrate Interaction	28
Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model	28
Issue Publication Information	28
Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning	28
Issue Publication Information	28
Issue Editorial Masthead	28
Multispectroscopic and Computational Investigations on the Binding Mechanism of Dicaffeoylquinic Acids with Ovalbumin	28
Issue Publication Information	28
AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening	27
MMSyn: A New Multimodal Deep Learning Framework for Enhanced Prediction of Synergistic Drug Combinations	27
Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules	27
Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyc	27
Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3	26
Property Map Collective Variable as a Useful Tool for a Force Field Correction	26
COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug–Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19	26
MolTaut: A Tool for the Rapid Generation of Favorable Tautomer in Aqueous Solution	26
Issue Editorial Masthead	26
Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms	25
SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability	25
Mining Knowledge from Crystal Structures: Oxidation States of Oxygen-Coordinated Metal Atoms in Ionic and Coordination Compounds	25
How the Strain Origin of Zika Virus NS1 Protein Impacts Its Dynamics and Implications to Their Differential Virulence	25
Is There a Functional Role for the Knotted Topology in Protein UCH-L1?	25
pKa Calculations of GPCRs: Understanding Protonation States in Receptor Activation	25
MACAW: An Accessible Tool for Molecular Embedding and Inverse Molecular Design	25
iPADD: A Computational Tool for Predicting Potential Antidiabetic Drugs Using Machine Learning Algorithms	25
Issue Editorial Masthead	25
I-DNAN6mA: Accurate Identification of DNA N6-Methyladenine Sites Using the Base-Pairing Map and Deep Learning	25
Force Field Benchmark of Amino Acids. 3. Hydration with Scaled Lennard-Jones Interactions	24
Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative	24
Stable Cavitation Interferes with Aβ16–22 Oligomerization	24
Translocation Mechanism of Allosteric Sodium Ions in β2-Adrenoceptor	24
Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS	24
Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure	24
Small-Molecule Adsorption Energy Predictions for High-Throughput Screening of Electrocatalysts	24
Ensemble Geometric Deep Learning of Aqueous Solubility	24
Intelligent Discrete Deep Learning Based Classification Methodology in Chemometrics	23
How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency	23
PLA-MoRe: A Protein–Ligand Binding Affinity Prediction Model via Comprehensive Molecular Representations	23
Quantum Descriptors for Predicting and Understanding the Structure–Activity Relationships of Michael Acceptor Warheads	23
FerroLigandDB: A Ferroptosis Ligand Database of Structure–Activity Relations	23
Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules	23
Andrographolide: A Diterpenoid from Cymbopogon schoenanthus Identified as a New Hit Compound against Trypanosoma cruzi Using Machine Learning and Experimental Approaches	23
Finding the Ion in the RNA-Stack: Can Computational Models Accurately Predict Key Functional Elements in Large Macromolecular Complexes?	23
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough	23
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field	23
GalaxyWater-wKGB: Prediction of Water Positions on Protein Structure Using wKGB Statistical Potential	23
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition	23
Exploring the Spike-hACE 2 Residue–Residue Interaction in Human Coronaviruses SARS-CoV-2, SARS-CoV, and HCoV-NL63	23
SURFMAP: A Software for Mapping in Two Dimensions Protein Surface Features	23
Boosting the Accuracy and Chemical Space Coverage of the Detection of Small Colloidal Aggregating Molecules Using the BAD Molecule Filter	23
Can Protein Structure Prediction Methods Capture Alternative Conformations of Membrane Transporters?	22
Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials	22
Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach	22
Can Pretrained Models Really Learn Better Molecular Representations for AI-Aided Drug Discovery?	22
Development of a Pantetheine Force Field Library for Molecular Modeling	22
Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape	22
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation	22
Complexity of Guanine Quadruplex Unfolding Pathways Revealed by Atomistic Pulling Simulations	22
Structure-Preserving Joint Non-negative Tensor Factorization to Identify Reaction Pathways Using Bayesian Networks	22
Scaffold-Hopped Compound Identification by Ligand-Based Approaches with a Prospective Affinity Test	22
Machine Learning Modeling and Insights into the Structural Characteristics of Drug-Induced Neurotoxicity	22
Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained on Docked Poses	22
The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-	22
General Graph Neural Network-Based Model To Accurately Predict Cocrystal Density and Insight from Data Quality and Feature Representation	21
Global Analysis of Heme Proteins Elucidates the Correlation between Heme Distortion and the Heme-Binding Pocket	21
TM-search: An Efficient and Effective Tool for Protein Structure Database Search	21
Kinetic Barrier to Enzyme Inhibition Is Manipulated by Dynamical Local Interactions in E. coli DHFR	21
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER	21
Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations	21
AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations	21
Density Prediction Models for Energetic Compounds Merely Using Molecular Topology	21
Capturing the Recognition Dynamics of para-Sulfonato-calix[4]arenes by Cytochrome c: Toward a Quantitative Free Energy Assessment	21
Developing and Assessing Nonbonded Dummy Models of Magnesium Ion with Different Hydration Free Energy References	21
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits	21
Characterization of Type I/II g-C3N4/MoS2 van der Waals Heterostructures: A New Theoretical Insight	21
Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels	21
HGMMX: Host Gut Microbiota Metabolism Xenobiotics Database	20
Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2	20
True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the Better	20
Molecular Insights into the Differential Effects of Acetylation on the Aggregation of Tau Microtubule-Binding Repeats	20
NJmat: Data-Driven Machine Learning Interface to Accelerate Material Design	20
Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome Memory Limitation	20
Helical Content Correlations and Hydration Structures of the Folding Ensemble of the B Domain of Protein A	20
SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications	20
Streamlining NMR Chemical Shift Predictions for Intrinsically Disordered Proteins: Design of Ensembles with Dimensionality Reduction and Clustering	20
Exploration of Ultralarge Compound Collections for Drug Discovery	20
Spatially Resolved Uncertainties for Machine Learning Potentials	20
Pore Structure Compartmentalization for Advanced Characterization of Metal–Organic Framework Materials	20
Recent Progress in Modeling and Simulation of Biomolecular Crowding and Condensation Inside Cells	19
Ordinal Confidence Level Assignments for Regression Model Predictions	19
Target-Specific De Novo Peptide Binder Design with DiffPepBuilder	19
Exploring Extended Warheads toward Developing Cysteine-Targeted Covalent Kinase Inhibitors	19
HPTRMF: Collaborative Matrix Factorization-Based Prediction Method for LncRNA-Disease Associations Using High-Order Perturbation and Flexible Trifactor Regularization	19
Assessing the Mechanism of Rac1b: An All-Atom Simulation Study of the Alternative Spliced Variant of Rac1 Small Rho GTPase	19
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design	19