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7 results in Keywords: implicit solvent

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

586

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Theoretical and Computational Chemistry

Working Paper

General Graph Neural Network Based Implicit Solvation Model for Organic Molecules in Water

Paul Katzberger, Sereina Riniker

Version 1 posted 08 April 2024

399

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Theoretical and Computational Chemistry

Working Paper

Tuning Potential Functions to Host–Guest Binding Data

Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, Michael K. Gilson

Version 2 posted 14 December 2023

444

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Theoretical and Computational Chemistry

Working Paper

Prediction of strong solvatochromism in a molecular photocatalyst

Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Gross

Version 1 posted 12 January 2023

211

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Xiao Liu, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, Zhaoxi Sun

Version 1 posted 27 February 2023

193

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Citations

Theoretical and Computational Chemistry

Working Paper

Implicit solvent models fail to reproduce secondary structures of de novo designed peptides

Eric Lang, Emily Baker, Derek Woolfson, Adrian Mulholland

Version 1 posted 15 November 2021

521

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Theoretical and Computational Chemistry

Working Paper

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

298

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7 results in implicit solvent in Keywords: implicit solvent

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

General Graph Neural Network Based Implicit Solvation Model for Organic Molecules in Water

Tuning Potential Functions to Host–Guest Binding Data

Prediction of strong solvatochromism in a molecular photocatalyst

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Implicit solvent models fail to reproduce secondary structures of de novo designed peptides

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

7 results in Keywords: implicit solvent