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List of works by Lee-Ping Wang

A Chemical Biology Solution to Problems with Studying Biologically Important but Unstable 9-O-Acetyl Sialic Acids

scientific article

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

scientific article published on 24 January 2012

A pathway to diphosphorus from the dissociation of photoexcited tetraphosphorus

scholarly article in RSC Advances, vol. 3 no. 45, 2013

Acid-base mechanism for ruthenium water oxidation catalysts

scientific article published on 01 May 2010

Advanced Potential Energy Surfaces for Molecular Simulation

scientific article published on 11 August 2016

Alkaline hemolysis fragility is dependent on cell shape: results from a morphology tracker

scientific article

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

scientific article published on 12 January 2017

An Intermediate Conformational State of Cytochrome P450cam-CN in Complex with Putidaredoxin

scientific article published on 26 April 2019

Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties

scientific article published on 30 August 2018

Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients

scientific article published on 17 November 2015

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

scientific article published on 18 December 2015

Basin-scale transport of heat and fluid induced by earthquakes

scholarly article by Chi-Yuen Wang et al published 6 August 2013 in Geophysical Research Letters

Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

scientific article published on 25 October 2019

Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations

scientific article published on 13 February 2020

Building Force Fields: An Automatic, Systematic, and Reproducible Approach.

scientific article published on 16 May 2014

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

scientific article published on 17 March 2017

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

scientific article published on 01 August 2019

Communication: Hybrid ensembles for improved force matching ⬇️

scientific article published on December 21, 2010

Conformational Response of N-Terminally Truncated Cytochrome P450 3A4 to Ligand Binding in Solution

scientific article published on 06 September 2019

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters

scientific article published on 17 January 2020

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

scientific article published on 22 September 2021

Discovering chemistry with an ab initio nanoreactor

scientific article

Driving torsion scans with wavefront propagation

scientific article published on 01 June 2020

Efficient implementation of effective core potential integrals and gradients on graphical processing units.

scientific article published in July 2015

Erratum: Corrigendum: Discovering chemistry with an ab initio nanoreactor

scientific article published on 17 December 2014

Geometry optimization made simple with translation and rotation coordinates

scientific article published in June 2016

Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties

scientific article published on 09 May 2022

Linkage between Proximal and Distal Movements of P450cam Induced by Putidaredoxin

scientific article published on 05 May 2020

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories.

scientific article published in October 2015

Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation

scientific article published on 04 May 2022

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

scientific article

Polarizable Molecular Simulations Reveal How Silicon-Containing Functional Groups Govern the Desalination Mechanism in Nanoporous Graphene

scientific article published on 09 July 2018

Quantum Chemistry Calculations for Metabolomics

scientific article published in 2021

Quantum chemical studies of redox properties and conformational changes of a four-center iron CO2 reduction electrocatalyst.

scientific article

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

scientific article published on 26 February 2015

Simulation of solution phase electron transfer in a compact donor-acceptor dyad

scientific article published on 30 September 2011

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

scientific article published on 31 July 2019

Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data

scientific article

Systematic improvement of a classical molecular model of water

scientific article published on 14 August 2013

Tensor Hypercontraction Second-Order Møller-Plesset Perturbation Theory: Grid Optimization and Reaction Energies

scientific article published in July 2015

The diabatic picture of electron transfer, reaction barriers, and molecular dynamics

scientific article published on January 2010

What can density functional theory tell us about artificial catalytic water splitting?

scientific article

Why many semiempirical molecular orbital theories fail for liquid water and how to fix them

scientific article published on 12 March 2015

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