Pengfei Li

Assistant Professor

Loyola University Chicago

United States

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Dr. Pengfei Li is an Assistant Professor at Loyola University Chicago, USA. His research areas include the development of accurate force fields for metal and triphosphate interactions, the exploration of ion polarizabilities, and the theoretical investigation of enzymatic networks in catalysis. He has recently published articles focusing on binding free energy calculations and the parameterization of fluctuating charge models within complex biochemical systems.

Articles (20)

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2025

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2021

Collaborators (9)

Diane Dickie

University of Virginia

UNITED STATES

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Hasan Metin Aktulga

UNITED STATES

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Tao Yu

Assistant Professor

North Dakota State University

UNITED STATES

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Adam Offenbacher

East Carolina University

UNITED STATES

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G. Andrés Cisneros

University of Texas at Dallas

UNITED STATES

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Zhen Li

Teaching Assistant

Michigan State University

UNITED STATES

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Kenneth Merz

Michigan State University

UNITED STATES

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ARKAJYOTI SENGUPTA

UCLA

UNITED STATES

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Mohammed Jabed

Assistant Professor

University of the District of Columbia

UNITED STATES

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Pengfei Li

Research Interests

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About

Articles (20)

Enhancing <scp>MM</scp>/P(G)<scp>BSA</scp> Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations

Simulating Metal-Imidazole Complexes

Development of Accurate Force Fields for Mg<sup>2+</sup> and Triphosphate Interactions in ATP·Mg<sup>2+</sup> and GTP·Mg<sup>2+</sup> Complexes

Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study

Parameterization of a Fluctuating Charge Model for Complexes Containing 3d Transition Metals

Exploring Ion Polarizabilities and Their Correlation with van der Waals Radii: A Theoretical Investigation

Theoretical insights into the reduction of Azurin metal site with unnatural amino acid substitutions

Development of a Fluctuating Charge Model for Zinc-Containing Metalloproteins

13C Electron Nuclear Double Resonance Spectroscopy-Guided Molecular Dynamics Computations Reveal the Structure of the Enzyme–Substrate Complex of an Active, N-Linked Glycosylated Lipoxygenase

Consequences of Overfitting the van der Waals Radii of Ions

Understanding the Key Roles of pH Buffer in Accelerating Lignin Degradation by Lignin Peroxidase

An Inorganic Fluorescent Chemosensor: Rational Design and Selective Mg2+ Detection

Molecular Insights into the Calcium Binding in Troponin C through a Molecular Dynamics Study

AmberTools

Enzymatic-related network of catalysis, polyamine, and tumors for acetylpolyamine oxidase: from calculation to experiment

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

Investigation of the pKa of the Nucleophilic O2′ of the Hairpin Ribozyme

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

Bridging the 12-6-4 Model and the Fluctuating Charge Model

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

Collaborators (9)

Diane Dickie

Hasan Metin Aktulga

Tao Yu

Adam Offenbacher

G. Andrés Cisneros

Zhen Li

Kenneth Merz

ARKAJYOTI SENGUPTA

Mohammed Jabed

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