Pengyu Ren

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University of Texas at Austin

United States

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Pengyu Ren is a Professor at the University of Texas at Austin, USA. His research focuses on biomolecular interactions, particularly involving rare earth ions, molecular cages, and protein dynamics. Recent publications include studies on polarizable force fields, hydration models, and the role of neural networks in molecular simulations.

Recent Grants

Grant: Close

Specificity and Selectivity in Protein-Ion Binding

Open Date: 2015-05-01

Close Date: 2019-04-30

Grant: Close

DEVELOPMENT OF A NEXT-GENERATION NUCLEIC ACID FORCE FIELD

Open Date: 2013-04-01

Close Date: 2018-03-31

Grant: Close

Computational Drug Discovery with Polarizable Potential Eneergy Function

Open Date: 2007-09-01

Close Date: 2013-07-31

Grant: Close

Multiscale Modeling of RNA 3D Structure and Folding

Open Date:

Close Date:

Articles (17)

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2025

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2022

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2022

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2022

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2022

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2022

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2021

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2021

Collaborators (6)

Hou-Fu Guo

Assistant Professor

University of Kentucky

UNITED STATES

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Joseph M. Sperling

Florida State University

UNITED STATES

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Jean-Philip Piquemal

Professor

Sorbonne Université

FRANCE

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Wei Yang

Professor

Florida State University

UNITED STATES

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Michael J. Schnieders

Iowa State University

UNITED STATES

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Thomas Albrecht

University Distinguished Professor

Colorado School of Mines

UNITED STATES

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Pengyu Ren

Research Interests

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About

Recent Grants

Articles (17)

Periodic Trends of Ions Bound in Molecular Cages: Mn+-[2.2.2]-Benzocryptand Complexes in the Gas Phase

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Simulations reveal a balance between protein–protein and protein–lipid interactions during condensation on membrane surfaces

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

AMOEBA Force Field Predicts Accurate Hydrogen Bond Counts of Nitriles in SNase by Revealing Water–Protein Interaction in Vibrational Absorption Frequencies

Development of AMOEBA Polarizable Force Field for Rare-Earth La3+ Interaction with Bioinspired Ligands

Unleashing the Potential of 1,3-Diketone Analogues as Selective LH2 Inhibitors

Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm2+, Eu2+, Dy2+, Yb2+, Cf2+, and Three Halide Salts in Tetrahydrofuran and Acetonitrile Using the AMOEBA Force Field

Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations

An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules

Molecular Dynamics Simulations of Protein RNA Complexes by Using an Advanced Electrostatic Model

Atomic Polarizabilities for Interactive Dipole Induction Models

E2EDNA: Simulation Protocol for DNA Aptamers with Ligands

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Collaborators (6)

Hou-Fu Guo

Joseph M. Sperling

Jean-Philip Piquemal

Wei Yang

Michael J. Schnieders

Thomas Albrecht

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