Publications

2024

Proteins and arrows

A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein–Ligand Binding

Junzhuo Liao

Alina P. Servgeeva

Edward D. Harder

Lingle Wang

Jared M. Sampson

Barry Honig

Richard A. Friesner

TOC figure, left graphs of how accurate, right molecule examples.

Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry

Yujing Wei

Sibali Debnath

John L. Weber

Ankit Mahajan

David R. Reichman

Richard A. Friesner

Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method

Yixiang Cao

Mathew D. Halls

Richard A. Friesner

Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics

Xu Yi*

Lichirui Zhang*

Richard A. Friesner

Ann E. McDermott

2023

Electron and Spin Delocalization in [Co6Se8(PEt3)6]0/+1 Superatoms

Yunyao Xu

Jia Chen

Alexander P. Aydt

Lichirui Zhang

Ivan Sergeyev

Eric G. Keeler

Bonnie Choi

Shoushou He

David R. Reichman

Richard A. Friesner

Colin Nuckolls

Michael L. Steigerwald

Xavier Roy

Ann E. McDermott

Expanding the Design Space of Constraints in Auxiliary-Field Quantum Monte Carlo

John L. Weber

Hung Vuong

Richard A. Friesner

David R. Reichman

Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations

Sibali Debnath

Verena A. Neufeld

Leif D. Jacobson

Benjamin Rudshteyn

John L. Weber

Timothy C. Berkelbach

Richard A. Friesner

Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC

Hagen Neugebauer

Hung T. Vuong

John L. Weber

Richard A. Friesner

James Shee

Andreas Hansen

Table of Contents Graphic

Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations

Wei Chen

Di Cui

Robert Abel

Richard A. Friesner

Lingle Wang

et al.

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee

John L. Weber

David R. Reichman

Richard A. Friesner

Shiwei Zhang

2022

Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations

Dilek Coskun

Wei Chen

Anthony J. Clark

Chao Lu

Edward D. Harder

Lingle Wang

Richard A. Friesner

Edward B. Miller

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations

Richard A. Friesner

Robert Abel

and coworkers

Fig1

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Tianchuan Xu

Kai Zhu

Alexandre Beautrait

Jeremie Vendome

Kenneth Borrelli

Robert Abel

Richard A. Friesner

Edward Miller

Free energy perturbation calculations of mutation effects on SARS-CoV-2 RBD::ACE2 binding affinity

Jared M. Sampson

Richard A. Friesner

and coworkers

fig

A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo

John L. Weber

Hung Vuong

Pierre A. Devlaminck

James Shee

Joonho Lee

David R. Reichman

Richard A. Friesner

Progression of AFQMC projects from atoms to acac complexes

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Benjamin Rudshteyn

Jack L. Weber

Dilek Coskun

Pierre A. Devlaminck

Shiwei Zhang

David R. Reichman

James Shee

Richard A. Friesner

2021

Pseudospectral implementations of long-range corrected density functional theory

Yixiang Cao

Mathew D. Halls

Tati Reddy Vadicherla

Richard A. Friesner

Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory

Richard A. Friesner

and co-workers

Table of Contents Graphic

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Richard A. Friesner

and co-workers

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Edward B. Miller

Richard A Friesner

and co-workers

2020

Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains

Jared Sampson

Richard Friesner

and co-workers

Molecule, Schrodinger Equation, Vial, Methods vs. Error

In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo

John L. Weber

Emily M. Churchill

Steffen Jockusch

Evan J. Arthur

Andrew B. Pun

Shiwei Zhang

Richard A. Friesner

Luis Campos

David R. Reichman

James Shee

Isoprene ozonolysis mechanistic cycle

Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction

Manoj Kumar

James Shee

Benjamin Rudshteyn

David R. Reichman

Richard A. Friesner

Charles E. Miller

Joseph S. Francisco

MAE and Maximum Error for the Study

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Benjamin Rudshteyn

Dilek Coskun

John L. Weber

Evan J. Arthur

Shiwei Zhang

David R. Reichman

Richard A. Friesner

Correlation plot of LOC corrections vs. error

Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiment and Benchmark Quantum Chemical Calculations

Guangqi Li

Benjamin Rudshteyn

James Shee

John L. Weber

Dilek Coskun

Art D. Bochevarov

Richard A. Friesner

2019

Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo

James Shee

Evan J. Arthur

Shiwei Zhang

David R. Reichman

Richard A. Friesner

On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

James Shee

Benjamin Rudshteyn

Evan J, Arthur

Shiwei Zhang

David R. Reichman

Richard A. Friesner

Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein Interfaces

Anthony J. Clark

Christopher Negron

Kevin Hauser

Mengzhen Sun

Lingle Wang

Robert Abel

Richard A. Friesner

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Katarina Roos

Chuanjie Wu,

Wolfgang Damm

Mark Reboul

James M. Stevenson

Chao Lu

Markus K. Dahlgren

Sayan Mondal

Wei Chen

Lingle Wang

Robert Abel

Richard A Friesner

Edward D. Harder

2018

Prediction of Cytochrome P450 - Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking

Shulu Feng

Richard A. Friesner

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