C. David Sherrill - researchr alias

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Viewing Publication 1 - 7 from 7

2025

SparcleQC: Automated Input File Creation for QM/MM Studies of Protein:Ligand ComplexesCaroline S. Glick, Isabel P. Berry, C. David Sherrill. jcisd, 65(13):6433-6440, 2025. [doi]

2024

G-Net): A Modular Neural Network Approach to Binding Free Energy PredictionDerek P. Metcalf, Zachary L. Glick, Andrea Bortolato, Andy Jiang, Daniel L. Cheney, C. David Sherrill. jcisd, 64(6):1907-1918, 2024. [doi]

2023

High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base PairsRameshwar L. Kumawat, C. David Sherrill. jcisd, 63(10):3150-3157, May 2023. [doi]

2021

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular ChargeDerek P. Metcalf, Andy Jiang, Steven A. Spronk, Daniel L. Cheney, C. David Sherrill. jcisd, 61(1):115-122, 2021. [doi]

2009

Assessment of standard force field models against high-quality ::::ab initio:::: potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactionsC. David Sherrill, Bobby G. Sumpter, Mutasem O. Sinnokrot, Michael S. Marshall, Edward G. Hohenstein, Ross C. Walker, Ian R. Gould. jcc, 30(14):2187-2193, 2009. [doi]

2007

PSI3: An open-source ::::Ab Initio:::: electronic structure packageT. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny, Wesley D. Allen. jcc, 28(9):1610-1616, 2007. [doi]

2001

Systematic Study of Selected Diagonalization Methods for Configuration Interaction MatricesMatthew L. Leininger, C. David Sherrill, Wesley D. Allen, Henry F. Schaefer III. jcc, 22(13):1574-1589, 2001. [doi]

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