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6 results in Keywords: generalized Born

Theoretical and Computational Chemistry

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon Walker, Thomas Casavant, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren, Michael Schnieders

Version 1 posted 17 December 2020

937

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Theoretical and Computational Chemistry

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

Rae Corrigan, Andrew Thiel, Jack Lynn, Thomas Casavant, Pengyu Ren, Jay Ponder, Michael Schnieders

Version 2 posted 26 May 2023

326

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Theoretical and Computational Chemistry

Accurately Modeling RNA Stem-Loops in an Implicit Solvent Environment

Jason Linzer, Ethan Aminov, Aalim Abdullah, Colleen Kirkup, Rebeca Ventura Diaz, Vinay Bijoor, Jiyun Jung, Sophie Huang, Chi Gee Tse, Emily Alvarez-Toucet, Hugo Onghai, Arghya Ghosh, Alex Grodzki, Emilee Haines, Aditya Iyer, Mark Khalil, Alexander Leong, Michael Neuhaus, Joseph Park, Asir Shahid, Matthew Xie, Jan Ziembicki, Carlos Simmerling, Maria Nagan

Version 1 posted 13 May 2024

305

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Theoretical and Computational Chemistry

Physics-based Machine Learning to Predict Hydration Free Energies for Small Molecules with a minimal number of descriptors: Interpretable and Accurate

Ajeet Kumar Yadav, Marvin V. Prakash, Pradipta Bandyopadhyay

Version 1 posted 25 October 2024

250

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Biological and Medicinal Chemistry

dMSGB-IE: Computational Mutational Scanning for (de)Methylation Thermodynamics

Zhendong Li, Lei Zheng, Yuqing Yang, Xiaohui Wang, Zhaoxi Sun, John Zeng Hui Zhang

Version 1 posted 21 January 2025

54

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Theoretical and Computational Chemistry

An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data

Yuzhang Wang, Chuan Tian, Jorge Pincay, Carlos Simmerling

Version 1 posted 10 June 2024

209

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