JOURNAL OF CHEMICAL INFORMATION AND MODELING (ONLINE)
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: Enhancing Topological Analysis through 3D Isosurfaces.
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2023-01-01
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AI-Driven Discovery of SARS-CoV-2 Main Protease Fragment-like Inhibitors with Antiviral Activity In Vitro.
63:1-2880.
2023-01-01
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Allosteric Modulation of Membrane Proteins by Small Low-Affinity Ligands.
63:2047-2057.
2023-01-01
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Cavity Characterization in Supramolecular Cages.
63:3772-3785.
2023-01-01
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Characterizing the Folding Transition-State Ensembles in the Energy Landscape of an RNA Tetraloop.
XX:XXX-XXXX.
2023-01-01
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Diphenyl Diselenide and SARS-CoV-2: in silico Exploration of the Mechanisms of Inhibition of Main Protease (M pro ) and Papain-like Protease (PL pro ).
1:1-2239.
2023-01-01
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Dissecting Reaction Mechanisms and Catalytic Contributions in Flavoprotein Fumarate Reductases.
63:1.
2023-01-01
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Do Large Language Models Understand Chemistry? A Conversation with ChatGPT.
63:1649-1655.
2023-01-01
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Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training.
online:1.
2023-01-01
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Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise Mechanism.
.:.-1520.
2023-01-01
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Facilitating CG Simulations with MAD: The MArtini Database Server.
63:702-710.
2023-01-01
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MassCCS: A High-Performance Collision Cross-Section Software for Large Macromolecular Assemblies.
63:3557-3566.
2023-01-01
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Molecular Dynamics Simulations of the Human Ecto-5¿-Nucleotidase (h-ecto-5¿-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics.
63:4691-4707.
2023-01-01
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NS1 from Two Zika Virus Strains Differently Interact with a Membrane: Insights to Understand their Differential Virulence.
63:1386-1400.
2023-01-01
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Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field.
63:595-604.
2023-01-01
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Targeting SARS-CoV-2 Main Protease (MPro) with Kinase Inhibitors: A Promising Approach for Discovering Antiviral and Anti-inflammatory Molecules against SARS-CoV-2.
1:1-4146.
2023-01-01
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: A Web Server for Predicting Cardiotoxicity of Small Molecules.
62:4827-4836.
2022-01-01
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Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces.
17:4083-4094.
2022-01-01
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Bias Amplification in Gender, Gender Identity, and Geographical Affiliation.
62:6297-6301.
2022-01-01
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Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry.
62:6287-6291.
2022-01-01
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Characterization of an Allosteric Pocket in Zika Virus NS2B-NS3 Protease.
.:.-..
2022-01-01
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Computational Chemistry in Asia.
62:5035-5037.
2022-01-01
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Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika.
1:1-22.
2022-01-01
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Do Go Chasing Waterfalls: Enoyl Reductase (FabI) in Complex with Inhibitors Stabilizes the Tetrameric Structure and Opens Water Channels.
1:1-5761.
2022-01-01
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Exploring the Spike-hACE 2 Residue-Residue Interaction in Human Coronaviruses SARS-CoV-2, SARS-CoV, and HCoV-NL63.
62:2857-2868.
2022-01-01
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Investigation of Unprecedented Sites and Proposition of New Ligands for Programmed Cell Death Protein I through Molecular Dynamics with Probes and Virtual Screening.
1:1-1248.
2022-01-01
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Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder.
62:817-828.
2022-01-01
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Prioritizing Virtual Screening with Interpretable Interaction Fingerprints.
.:..
2022-01-01
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Promiscuous Catalytic Activity of a Binuclear : Peptide and Phosphoester Hydrolyses.
62:2466-2480.
2022-01-01
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SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning.
62:3948-3960.
2022-01-01
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Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining.
1:1-4712.
2022-01-01
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Structural Characteristics of Glycocins: Unraveling the Role of S-Linked Carbohydrates and Other Structural Elements.
62:927-935.
2022-01-01
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Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease M pro and Papain-like Protease PL pro of SARS-CoV-2.
-:--12.
2022-01-01
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Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape.
1:1-4701.
2022-01-01
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Tetracycline Derivatives Inhibit Plasmodial Cysteine Protease Falcipain-2 through Binding to a Distal Allosteric Site.
62:159-175.
2022-01-01
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The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.
62:5317-5320.
2022-01-01
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The Effect of Surface Composition on the Selective Capture of Atmospheric CO 2 by ZIF Nanoparticles: The Case of ZIF-8.
62:6530-6543.
2022-01-01
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Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite-Size Particles.
62:1-12.
2022-01-01
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Advancing Women in Chemistry.
61:5305-5306.
2021-01-01
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Are -GAPT Charges- Really Just Charges?.
61:3881-3890.
2021-01-01
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COVID-19 Knowledge Extractor (COKE): A Curated Repository of Drug-Target Associations Extracted from the CORD-19 Corpus of Scientific Publications on COVID-19.
61:5734-5741.
2021-01-01
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Complete Mesoscopic Parameterization of Single LNA Modifications in DNA Applied to Oncogene Probe Design.
61:3615-3624.
2021-01-01
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Computational Chemistry in Asia.
61:547-547.
2021-01-01
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Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters.
61:1125-1135.
2021-01-01
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Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus.
1:3804-3813.
2021-01-01
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Differences in Gluco and Galacto Substrate-Binding Interactions in a Dual 6Pβ-Glucosidase/6Pβ-Galactosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis.
1:4554-4570.
2021-01-01
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Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field.
61:987-1000.
2021-01-01
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Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters.
61:2294-2301.
2021-01-01
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Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline.
61:5938-5947.
2021-01-01
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How the Strain Origin of Zika Virus NS1 Protein Impacts Its Dynamics and Implications to Their Differential Virulence.
61:1516-1530.
2021-01-01
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Insights into Glucose-6-phosphate Allosteric Activation of β-Glucosidase A.
61:1931-1941.
2021-01-01
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Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k -means Clustering Algorithm.
61:3411-3420.
2021-01-01
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Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods.
61:653-663.
2021-01-01
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Lipid Oxidation: Role of Membrane Phase-Separated Domains.
61:2857-2868.
2021-01-01
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Machine Learning Models Identify Inhibitors of SARS-CoV-2.
1:A.
2021-01-01
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Making it Rain: Cloud-Based Molecular Simulations for Everyone.
61:4852-4856.
2021-01-01
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Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK.
x:acs.jcim.1c00169-x.
2021-01-01
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Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations.
61:4733-4744.
2021-01-01
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QM/MM Simulations of Enzymatic Hydrolysis of Cellulose: Probing the Viability of an Endocyclic Mechanism for an Inverting Cellulase.
61:1902-1912.
2021-01-01
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Shedding Light on the Inhibitory Mechanisms of SARS-CoV-1/CoV-2 Spike Proteins by ACE2-Designed Peptides.
61:1226-1243.
2021-01-01
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Structural Characterization of LsrK as a Quorum Sensing Target and a Comparison between X-ray and Homology Models.
61:1346-1353.
2021-01-01
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Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition.
61:4210-4223.
2021-01-01
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The SistematX Web Portal of Natural Products: An Update.
.:2516-2522.
2021-01-01
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Tunneling and Nonadiabatic Effects on a Proton-Coupled Electron Transfer Model for the Q o Site in Cytochrome bc 1.
61:1840-1849.
2021-01-01
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Wrapping Up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus.
61:408-422.
2021-01-01
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pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules.
61:1539-1544.
2021-01-01
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A New Strategy for Atomic Flexible Fitting in Cryo-EM Maps by Molecular Dynamics with Excited Normal Modes (MDeNM-EMfit).
X:acs.jcim.9b01148.
2020-01-01
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Ab Initio Investigation of CO 2 Adsorption on 13-Atom 4d Clusters.
60:537-545.
2020-01-01
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Ab Initio Simulations and Materials Chemistry in the Age of Big Data.
60:452-459.
2020-01-01
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An Outlook of the Development and Application of Molecular Simulations in Latin America.
60:435-438.
2020-01-01
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Anion Effect on Gas Absorption in Imidazolium-Based Ionic Liquids.
60:661-666.
2020-01-01
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Are the Absorption Spectra of Doxorubicin Properly Described by Considering Different Tautomers?.
60:513-521.
2020-01-01
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Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism.
2020:1666-1677.
2020-01-01
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Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery.
60:6612-6623.
2020-01-01
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Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study.
60:500-512.
2020-01-01
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Coevolved Positions Represent Key Functional Properties in the Trypsin-Like Serine Proteases Protein Family.
60:1060-1068.
2020-01-01
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Combined Experimental and Molecular Simulation Study of Insulin-Chitosan Complexation Driven by Electrostatic Interactions.
60:854-865.
2020-01-01
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Combining Free Energy Simulations and NMR Chemical-Shift Perturbation To Identify Transient Cation−π Contacts in Proteins.
60:890-897.
2020-01-01
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Current Status of Carbohydrates Information in the Protein Data Bank.
60:684-699.
2020-01-01
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DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method.
60:3472-3488.
2020-01-01
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Dehydration Determines Hydrotropic Ion Affinity for Zwitterionic Micelles.
60:604-610.
2020-01-01
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Discovery of New Hydroxyethylamine Analogs against 3CL Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure-Activity Relationship Studies.
xx:acs.jcim.0c00326.
2020-01-01
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Discovery of Potent, Reversible, and Competitive Cruzain Inhibitors with Trypanocidal Activity: A Structure-Based Drug Design Approach.
60:1028-1041.
2020-01-01
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Donepezil Inhibits Acetylcholinesterase via Multiple Binding Modes at Room Temperature.
60:3463-3471.
2020-01-01
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Editorial: Method and Data Sharing and Reproducibility of Scientific Results.
60:5868-5869.
2020-01-01
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Elucidating Enzymatic Catalysis using Fast Quantum Chemical Descriptors.
1:578-591.
2020-01-01
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Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors.
60:880-889.
2020-01-01
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Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling.
60:738-746.
2020-01-01
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Exploring the Binding Mechanism of GABA B Receptor Agonists and Antagonists through in Silico Simulations.
60:1005-1018.
2020-01-01
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GEMS-Pack: A Graphical User Interface for the Packmol Program.
60:439-443.
2020-01-01
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Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein-Peptide Data Set.
60:1-17.
2020-01-01
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Identification of Zika Virus NS2B-NS3 Protease Inhibitors by Structure-Based Virtual Screening and Drug Repurposing Approaches.
60:731-737.
2020-01-01
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Identification of a Potential Zika Virus Inhibitor Targeting NS5 Methyltransferase Using Virtual Screening and Molecular Dynamics Simulations.
1:1-12.
2020-01-01
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In Silico Infrared Characterization of Synthetic Cannabinoids by Quantum Chemistry and Chemometrics.
1:1-15.
2020-01-01
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Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation.
60:766-776.
2020-01-01
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Integration of an Inhibitor-like Rule and Structure-based Virtual Screening for the Discovery of Novel Myeloperoxidase Inhibitors.
60:6408-6418.
2020-01-01
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Mechanisms for Flavin-Mediated Oxidation: Hydride or Hydrogen-Atom Transfer?.
60:6282-6287.
2020-01-01
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Modeling the Field Emission Enhancement Factor for Capped Carbon Nanotubes Using the Induced Electron Density.
60:714-721.
2020-01-01
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Modeling the Hydrolysis of Iron-Sulfur Clusters.
60:653-660.
2020-01-01
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Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries.
60:485-499.
2020-01-01
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On the identification of electrostatic epitopes in flavivirus by computer simulations.
60:944-963.
2020-01-01
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On the interpretation of subtilisin Carlsberg time-resolved fluorescence anisotropy decays: modeling with classical simulations.
60:747-755.
2020-01-01
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PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules.
60:5885-5890.
2020-01-01
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ReaxFF Study of Ethanol Oxidation in O 2 /N 2 and O 2 /CO 2 Environments at High Temperatures.
60:700-713.
2020-01-01
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Recent Open Issues in Coarse Grained Force Fields.
2020:5881-5884.
2020-01-01
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Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations.
00:1-0000.
2020-01-01
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SCAM Detective: Accurate Predictor of Small, Colloidally-Aggregating Molecules.
60:4056-4063.
2020-01-01
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SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces.
60:473-484.
2020-01-01
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The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains.
60:631-643.
2020-01-01
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The Lipophilicity of Coarse-Grained Cholesterol Models.
60:569-577.
2020-01-01
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The Role of Electrostatics and Folding Kinetics on the Thermostability of Homologous Cold Shock Proteins.
1:546-1.
2020-01-01
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Unraveling the Electric Field-Induced Second Harmonic Generation Responses of Stilbazolium Ion Pairs Complexes in Solution Using a Multiscale Simulation Method.
60:4817-4826.
2020-01-01
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Virtual Screening Approach for the Identification of Hydroxamic Acids as Novel Human Ecto-5--Nucleotidase Inhibitors.
60:621-630.
2020-01-01
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Water Bridges Play a Key Role in the Affinity and Selectivity for the Malarial Protease Falcipain-2.
60:5499-5512.
2020-01-01
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X-ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6-Phospho-β-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis.
1:6392-6407.
2020-01-01
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mycoCSM: Using Graph-Based Signatures to Identify Safe Potent Hits against Mycobacteria.
60:3450-3456.
2020-01-01
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American Chemical Society
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https://openalex.org/S167262187
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