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6 results in Authors: Geoffrey Wood

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan Mathiowetz, Benjamin Burke, Robert Kumpf, Brajesh Rai, Geoffrey Wood, Frank Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang

Version 3 posted 09 November 2023

1,189

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Theoretical and Computational Chemistry

Working Paper

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 2 posted 26 July 2019

710

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Theoretical and Computational Chemistry

Working Paper

Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup"

Alon Grinberg Dana, Haoyang Wu, Duminda Ranasinghe, Frank C. Pickard IV, Geoffrey P. F. Wood, Todd Zelesky, Gregory W. Sluggett, Jason Mustakis, William H. Green

Version 1 posted 05 April 2021

599

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Physical Chemistry

Working Paper

Identifying conformational isomers of organic molecules in solution via unsupervised clustering

Veselina Marinova, Laurence Dodd, Song-Jun Lee, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 3 posted 13 April 2021

799

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Physical Chemistry

Working Paper

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 2 posted 22 March 2022

214

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Theoretical and Computational Chemistry

Working Paper

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey Wood, Marcus Wieder, Stefan Boresch

Version 2 posted 01 March 2024

627

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6 results in Geoffrey Wood in Authors: Geoffrey Wood

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup"

Identifying conformational isomers of organic molecules in solution via unsupervised clustering

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

6 results in Authors: Geoffrey Wood