Kenneth M. Merz Jr.

J. Chem. Inf. Model., January, 2024

Editorial: Cutting-Edge Methodologies in Omics Data Analysis.

[BibT_eX]

[DOI]

,

,

J. Chem. Inf. Model., 2024

Editorial: Machine Learning in Materials Science.

[BibT_eX]

[DOI]

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,

,

,

,

,

J. Chem. Inf. Model., 2024

Eliminating the Deadwood: A Machine Learning Model for CCS Knowledge-Based Conformational Focusing for Lipids.

[BibT_eX]

[DOI]

Mithony Keng

,

J. Chem. Inf. Model., 2024

Enhancing Coarse-Grained Models through Machine Learning.

[BibT_eX]

[DOI]

Tarak Karmakar

,

Thereza A. Soares

,

J. Chem. Inf. Model., 2024

Modeling Zinc Complexes Using Neural Networks.

[BibT_eX]

[DOI]

Hongni Jin

,

J. Chem. Inf. Model., 2024

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning.

[BibT_eX]

[DOI]

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,

,

,

,

,

,

J. Chem. Inf. Model., 2024

Molecular Gas-Phase Conformational Ensembles.

[BibT_eX]

[DOI]

Susanta Das

,

J. Chem. Inf. Model., 2024

Modeling Reactions from Chemical Theories to Machine Learning.

[BibT_eX]

[DOI]

Kevin J. Naidoo

,

,

J. Chem. Inf. Model., December, 2023

AlphaFold2 in Molecular Discovery.

[BibT_eX]

[DOI]

Ariane Nunes-Alves

,

J. Chem. Inf. Model., October, 2023

AmberTools.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., October, 2023

Editorial: Harnessing the Power of Large Language Model-Based Chatbots for Scientific Discovery.

[BibT_eX]

[DOI]

,

,

J. Chem. Inf. Model., September, 2023

Rapid and Automated <i>Ab Initio</i> Metabolite Collisional Cross Section Prediction from SMILES Input.

[BibT_eX]

[DOI]

Susanta Das

,

Laleh Dinpazhoh

,

Kiyoto Aramis Tanemura

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J. Chem. Inf. Model., August, 2023

Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications.

[BibT_eX]

[DOI]

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J. Chem. Inf. Model., June, 2023

Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units.

[BibT_eX]

[DOI]

Madushanka Manathunga

,

Hasan Metin Aktulga

,

Andreas W. Götz

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J. Chem. Inf. Model., February, 2023

Editorial: Machine Learning in Bio-cheminformatics.

[BibT_eX]

[DOI]

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J. Chem. Inf. Model., 2023

Editorial on Machine Learning.

[BibT_eX]

[DOI]

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,

J. Chem. Inf. Model., 2022

The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.

[BibT_eX]

[DOI]

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J. Chem. Inf. Model., 2022

Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2.

[BibT_eX]

[DOI]

Gaurav Sharma

,

Lin Frank Song

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J. Chem. Inf. Model., 2022

AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations.

[BibT_eX]

[DOI]

Kiyoto Aramis Tanemura

,

Susanta Das

,

Vinícius Wilian D. Cruzeiro

J. Chem. Inf. Model., 2021

Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.

[BibT_eX]

[DOI]

,

,

,

,

J. Chem. Inf. Model., 2021

Correction to "Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models".

[BibT_eX]

[DOI]

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,

,

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J. Chem. Inf. Model., 2021

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK.

[BibT_eX]

[DOI]

,

Madushanka Manathunga

,

,

Andreas W. Götz

J. Chem. Inf. Model., 2021

Converging Interests: Chemoinformatics, History, and Bibliometrics.

[BibT_eX]

[DOI]

Wenxi Zhao

,

Dmitriy Korobskiy

,

Shreya Chandrasekharan

,

,

George Chacko

J. Chem. Inf. Model., 2020

Validation of Free Energy Methods in AMBER.

[BibT_eX]

[DOI]

,

,

,

,

J. Chem. Inf. Model., 2020

Evolution of Alchemical Free Energy Methods in Drug Discovery.

[BibT_eX]

[DOI]

Lin Frank Song

,

J. Chem. Inf. Model., 2020

MRP.py: A Parametrizer of Post-Translationally Modified Residues.

[BibT_eX]

[DOI]

Patrick G. Sahrmann

,

Patrick H. Donnan

,

,

Steven O. Mansoorabadi

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Douglas C. Goodwin

J. Chem. Inf. Model., 2020

What Makes a Paper Be Highly Cited? 60 Years of the Journal of Chemical Information and Modeling.

[BibT_eX]

[DOI]

Ariane Nunes-Alves

,

Angelica Mazzolari

,

J. Chem. Inf. Model., 2020

Generative Models for Molecular Design.

[BibT_eX]

[DOI]

,

Gianni De Fabritiis

,

J. Chem. Inf. Model., 2020

JCIM Special Issue on Generative Models for Molecular Design.

[BibT_eX]

[DOI]

,

Gianni De Fabritiis

,

J. Chem. Inf. Model., 2020

Editorial: Method and Data Sharing and Reproducibility of Scientific Results.

[BibT_eX]

[DOI]

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,

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,

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J. Chem. Inf. Model., 2020

Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry.

[BibT_eX]

[DOI]

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,

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,

,

J. Chem. Inf. Model., 2020

Update to Our Reader, Reviewer, and Author Communities - April 2020.

[BibT_eX]

[DOI]

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,

,

,

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,

,

,

,

,

Sébastien Lecommandoux

,

Shana J. Sturla

,

Sharon Hammes-Schiffer

,

,

,

,

,

,

,

,

,

,

,

,

,

,

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,

,

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,

J. Chem. Inf. Model., 2020

Confronting Racism in Chemistry Journals.

[BibT_eX]

[DOI]

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,

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,

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,

,

,

,

,

,

,

,

Sébastien Lecommandoux

,

Shana J. Sturla

,

Sharon Hammes-Schiffer

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

,

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,

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,

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,

,

J. Chem. Inf. Model., 2020

Using AMBER18 for Relative Free Energy Calculations.

[BibT_eX]

[DOI]

,

,

,

,

J. Chem. Inf. Model., 2019

Random Forest Refinement of the KECSA2 Knowledge-Based Scoring Function for Protein Decoy Detection.

[BibT_eX]

[DOI]

Jun Pei

,

Zheng Zheng

,

J. Chem. Inf. Model., 2019

Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy Detection.

[BibT_eX]

[DOI]

,

,

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,

,

J. Chem. Inf. Model., 2019

Investing in the Future.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2018

Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.

[BibT_eX]

[DOI]

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,

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J. Comput. Aided Mol. Des., 2018

The Ecstasy and Agony of Assay Interference Compounds.

[BibT_eX]

[DOI]

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,

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J. Chem. Inf. Model., 2017

On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge.

[BibT_eX]

[DOI]

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,

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J. Comput. Aided Mol. Des., 2017

MCPB.py: A Python Based Metal Center Parameter Builder.

[BibT_eX]

[DOI]

Pengfei Li

,

J. Chem. Inf. Model., 2016

Letter from the Editors.

[BibT_eX]

[DOI]

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,

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J. Chem. Inf. Model., 2015

Introducing the Review Manuscript Type.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2015

Reduction of Urease Activity by Interaction with the Flap Covering the Active Site.

[BibT_eX]

[DOI]

,

,

,

J. Chem. Inf. Model., 2015

New Manuscript Type: Application Note.

[BibT_eX]

[DOI]

J. Chem. Inf. Model., 2014

Development of the Knowledge-Based and Empirical Combined Scoring Algorithm (KECSA) To Score Protein-Ligand Interactions.

[BibT_eX]

[DOI]

Zheng Zheng

,

J. Chem. Inf. Model., 2013

Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for <i>Ab Initio</i> QM/MM-MD simulation".

[BibT_eX]

[DOI]

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J. Comput. Chem., 2012

QM/MM refinement and analysis of protein bound retinoic acid.

[BibT_eX]

[DOI]

Xue Li

,

Zheng Fu

,

J. Comput. Chem., 2012

Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores.

[BibT_eX]

[DOI]

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J. Comput. Aided Mol. Des., 2012

Ligand Identification Scoring Algorithm (LISA).

[BibT_eX]

[DOI]

Zheng Zheng

,

J. Chem. Inf. Model., 2011

Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry.

[BibT_eX]

[DOI]

Zheng Fu

,

Xue Li

,

J. Comput. Chem., 2011

Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases.

[BibT_eX]

[DOI]

Guillermina Estiu

,

Dimas Suárez

,

J. Comput. Chem., 2006

QMQSAR: Utilization of a semiempirical probe potential in a field-based QSAR method.

[BibT_eX]

[DOI]

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,

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J. Comput. Chem., 2005

The Amber biomolecular simulation programs.

[BibT_eX]

[DOI]

David A. Case

,

Thomas E. Cheatham III

,

,

,

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,

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J. Comput. Chem., 2005

PM3-compatible zinc parameters optimized for metalloenzyme active sites.

[BibT_eX]

[DOI]

Edward N. Brothers

,

Dimas Suárez

,

David W. Deerfield II

,

J. Comput. Chem., 2004

Molecular dynamics simulations of the dinuclear zinc--lactamase from Bacteroides fragilis complexed with imipenem.

[BibT_eX]

[DOI]

Dimas Suárez

,

Natalia Díaz

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J. Comput. Chem., 2002

Computation of the physio-chemical properties and data mining of large molecular collections.

[BibT_eX]

[DOI]

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,

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J. Comput. Chem., 2002

Can we separate active from inactive conformations?

[BibT_eX]

[DOI]

David J. Diller

,

J. Comput. Aided Mol. Des., 2002

Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method.

[BibT_eX]

[DOI]

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,

,

J. Comput. Chem., 2000

A Highly Portable Parallel Implementation of AMBER4 Using the Message Passing Interface Standart.

[BibT_eX]

[DOI]

James J. Vincent

,

J. Comput. Chem., 1995

An Examination of a Density Functional/Molecular Mechanical Coupled Potential.

[BibT_eX]

[DOI]

Robert V. Stanton

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David S. Hartsough

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J. Comput. Chem., 1995

A Force Field for Monosaccharides and (1->4) Linked Polysaccharides.

[BibT_eX]

[DOI]

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,

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J. Comput. Chem., 1994

The application of the genetic algorithm to the minimization of potential energy functions.

[BibT_eX]

[DOI]

Scott M. Le Grand

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J. Glob. Optim., 1993

Rapid approximation to molecular surface area via the use of Boolean logic and look-up tables.

[BibT_eX]

[DOI]

Scott M. Le Grand

,