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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

930

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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

202

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Citations

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

492

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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

417

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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

308

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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

529

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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

220

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7 results in Implicit solvent in Keywords: Implicit solvent

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

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

Tuning Potential Functions to Host–Guest Binding Data

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

A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model

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

Prediction of strong solvatochromism in a molecular photocatalyst

7 results in Keywords: Implicit solvent