David Sherrill

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Professor

Georgia Institute of Technology

United States

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David Sherrill is a Professor at the Georgia Institute of Technology in the United States. His research areas include quantum chemistry, with a focus on methodologies for enhanced DNA sequencing, symmetry-adapted perturbation theory, and the optimization of computational models for molecular interactions. Recent contributions to the field include advancements in wavefunction methods, the development of software for quantum mechanical/molecular mechanical studies, and the application of many-body expansion techniques in polar molecular crystals.

Recent Grants

Grant: Close

CDS&E: Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

Open Date: 2013-09-01

Close Date: 2016-08-31

Grant: Close

Collaborative Research: SI2-SSI: Sustainable Development of Next-Generation Software in Quantum Chemistry

Open Date: 2012-06-01

Close Date: 2015-05-31

Grant: Close

Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

Open Date: 2010-09-15

Close Date: 2013-12-31

Grant: Close

CRIF:MU Acquisition of a Computer Cluster for Green Energy Research

Open Date: 2010-01-01

Close Date: 2012-12-31

Grant: Close

III-SGER: Algorithms for Next-Generation Protein Modeling: Beyond Pair-wise Interactions

Open Date: 2008-09-01

Close Date: 2011-08-31

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Collaborators (7)

Francesco Sciortino

ITALY

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Carlos Vega

Full Professor

Universidad Complutense de Madrid

SPAIN

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David Manolopoulos

Professor of Theoretical Chemistry

University of Oxford

UNITED KINGDOM

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Emad Tajkhorshid

Professor of Biochemistry, Chemistry, Biophysics, Bioengineering, and Computational Science and Engineering

University of Illinois at Urbana-Champaign

UNITED STATES

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Lai-Sheng Wang

Brown University

UNITED STATES

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Steven Spronk

Bristol-Myers Squibb

UNITED STATES

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Todd Martinez

Professor

SLAC National Accelerator Laboratory

UNITED STATES

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David Sherrill

Research Interests

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About

Recent Grants

Articles (26)

Defect-Engineered Graphene Nanoribbons for Enhanced DNA Sequencing: A Study of Structural Defects and Their Impact on Nucleobase Interaction and Quantum Transport

Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components

SparcleQC: Automated Input File Creation for QM/MM Studies of Protein:Ligand Complexes

Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers

pyVPT2: Interoperable software for anharmonic vibrational frequency calculations

Broadening access to small-molecule parameterization with the force field toolkit

Optimization of damping function parameters for -D3 and -D4 dispersion models for Hartree–Fock based symmetry-adapted perturbation theory

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

A modular, composite framework for the utilization of reduced-scaling Coulomb and exchange construction algorithms: Design and implementation

Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction

Directional Δ<i>G</i> Neural Network (DrΔ<i>G</i>-Net): A Modular Neural Network Approach to Binding Free Energy Prediction

A physics-aware neural network for protein–ligand interactions with quantum chemical accuracy

Convergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole

QCManyBody: A flexible implementation of the many-body expansion

Electrostatically embedded symmetry-adapted perturbation theory

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

2021 JCP Emerging Investigator Special Collection

Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations

A quantitative assessment of deformation energy in intermolecular interactions: How important is it?

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion

High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs

Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine

Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals

Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms

Collaborators (7)

Francesco Sciortino

Carlos Vega

David Manolopoulos

Emad Tajkhorshid

Lai-Sheng Wang

Steven Spronk

Todd Martinez

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