Kenneth Merz

Michigan State University

United States

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Articles (21)

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Collaborators (11)

Kevin Walker

Michigan State University

UNITED STATES

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Pengfei Li

Assistant Professor

Loyola University Chicago

UNITED STATES

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Hasan Metin Aktulga

UNITED STATES

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Ganna Gryn'ova

Associate Professor of Computational Chemistry

University of Birmingham

UNITED KINGDOM

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Benjamin Hourahine

University Of Strathclyde

UNITED KINGDOM

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Zoe Cournia

Senior Researcher (Associate Professor rank)

Biomedical Research Foundation of the Academy of Athens

GREECE

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Pascal Friederich

Juniorprofessor

Karlsruhe Institute of Technology

GERMANY

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Zhen Li

Teaching Assistant

Michigan State University

UNITED STATES

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Darrin York

Distinguished Professor and Henry Rutgers Chair

Rutgers University

UNITED STATES

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Carolin Müller

Assistant Professor

University of Erlangen-Nuremberg

GERMANY

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ARKAJYOTI SENGUPTA

UCLA

UNITED STATES

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Kenneth Merz

Research Interests

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Articles (21)

Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

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

Editorial: Machine Learning in Materials Science

Binding of Phosphate Species to Ca2+ and Mg2+ in Aqueous Solution

Biocatalytic and Regioselective Exchange of 2‐O‐Benzoyl for 2‐O‐(m‐Substituted)Benzoyl Groups to Make Precursors of Next‐Generation Paclitaxel Drugs

Editorial: Cutting-Edge Methodologies in Omics Data Analysis

Editorial: Machine Learning in Bio-cheminformatics

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

Enhancing Coarse-Grained Models through Machine Learning

In Memoriam: Dr. George W. A. Milne

AlphaFold2 in Molecular Discovery

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

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

Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models

A critical overview of computational approaches employed for COVID-19 drug discovery

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

FFENCODER-PL: Pair Wise Energy Descriptors for Protein-Ligand Pose Selection

Formation of the Metal-Binding Core of the ZRT/IRT-like Protein (ZIP) Family Zinc Transporter

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

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

Quantum Chemistry Calculations for Metabolomics

Collaborators (11)

Kevin Walker

Pengfei Li

Hasan Metin Aktulga

Ganna Gryn'ova

Benjamin Hourahine

Zoe Cournia

Pascal Friederich

Zhen Li

Darrin York

Carolin Müller

ARKAJYOTI SENGUPTA

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