Preston Moore PhD

Preston Moore PhD

Director, West Center for Computational Chemistry and Drug Design

Professor of Chemistry & Biochemistry


BS (Bates College)

PhD (Boston University)

Research Interests

The development and use of condensed phase, molecular simulation methods to investigate chemical problems. Simulating molecular dynamics of lipid bilayers, membrane proteins, ion channels, and the spectroscopy of molecular liquids.


My research focuses on the development and use of condensed phase, molecular simulation methods to investigate chemical problems. An understanding of the fundamental physical laws governing the interactions between atoms and molecules can be used to describe complex biological systems.

The ideas I am pursuing are united by a common theme: unraveling the structure, dynamics, and thermodynamics of complex chemical systems such as proteins, molecular liquids, and lipid bilayers. Great success has been achieved using molecular mechanics to describe the behavior and structure of biological molecules, and ever-increasing computational power allows for larger and more complex systems to be investigated. Theoretical chemistry, chemical physics, and computational chemistry, as applied to model biological systems, are a powerful combination for a research program addressing interesting and timely questions in biology and chemistry.

My current research focuses on the molecular dynamics simulation of lipid bilayers, membrane proteins, ion channels, and the spectroscopy of molecular liquids. My group uses simulation and collaborations with experimentalists to interrogate the structure, dynamics, and interactions of these chemically and biologically complex problems. Currently, I am investigating coarse grain models of lipid bilayers and proteins. These models have recently been shown to be surprisingly robust.

My research also includes the development and application of new computer modeling techniques. For example, we continue to develop our stateof-the-art, parallel molecular dynamics code. This code takes full advantage of recent algorithmic developments and new parallel computer technology, which allows us to investigate ever larger and more complex systems.

Selected Scholarly Activity

Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach. C. Chiu, RH DeVane, ML Klein, W Shinoda, PB Moore, SO Nielsen J Phys Chem C, 116, 23102–23106. DOI:10.1021/jp307545m (2012)

A theoretical study of the sum vibrational spectroscopy of the carbon tetrachloride/water interface, AJ Green, A Perry, PB Moore, and B Space; J Phys: Condensed Matter 24:124108 DOI:10.1088/0953-8984/24/12/124108 (2012)

Raft Registration across Bilayers in a Molecularly Detailed Model”, DA Pantano, PB Moore, ML Clein, DE Disher SoftMatter 7:8182-8191 DOI:10.1039/C1SM05490B (2011)

Morphologies of Charged Diblock Copolymers Simulated with a Neutral Coarse-Grained Model; D Pantano ML Klein, DE Disher PB Moore J Phys Chem B 115:4689-4695 DOI:10.1021/jp201085 (2011)

Quantitative Assessment of Force Fields on Both Low Energy Conformational Basins and Transition State Regions of the (φ-ψ) Space; Z. Liu, B. Ensing, and PB Moore, JCTC 7:402–419 DOI:10.1021/ct100395n (2011)

Adaptive multiscale molecular dynamics of macromolecular fluids; SO Nielsen, PB Moore, and B Ensign Phys Rev Lett 105:237802 (2010)

Parametrization and Application of a Coarse Grained Forcefield for Benzene/Fullerene Interactions with Lipids; R DeVane, A Jusufi, W Shinoda, C Chi-Cheng, S Nielsen, PB Moore, ML Klein; J Phys Chem 114:16364–16372 DOI: 10.1021/jp1070264 (2010)

Recent progress in multiscale molecular dynamics simulation of soft matter; SO Nielsen, PB Moore, RE Bulo, B. Ensing; Phys. Chem. Chem. Phys. 12:12401-12414 DOI: 10.1039/C004111D (2010)

Coarse-grained molecular dynamics of tetrameric transmembrane peptide bundles within a lipid bilayer; THT Nguyen, NZ Rao, WM Schroeder, and PB Moore Chemistry and Physics of Lipids 163:530-537 (2010)

Coarse-Grained Potential Models for Phenyl-Based Molecules: II. Application to Fullerenes; CC Chiu, R. DeVane, ML Klein, W. Shinoda, PB Moore, SO Nielsen J. Phys Chem B. 114:6394-6400 (2010)

Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data; R. DeVane, ML Klein, CC Chiu, SO Nielsen, W. Shinoda, PB Moore J. Phys Chem B. 114:6386-6393 (2010)

A mean field approach for computing solid-liquid surface tension for nanoscale interfaces; C. Chiu, RJKU Ranatunga, DT Flores, DV Pérez, PB Moore, W. Shinoda, and SO. Nielsen; J. Chem. Phys. 132:054706 (2010); doi:10.1063/1.3308625

Contact Information

Office location: Griffith Hall Room 260A
Mailing address: Box 48
University of Sciences
600 South 43rd Street
Philadelphia, PA 19104-4495
Office Phone: 215-596-7537

p [dot] moore [at] usciences [dot] edu