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Theoretical and Computational Chemistry

Working Paper

Utilization of AlphaFold Models for Drug Discovery: Feasibility and Challenges. Histone Deacetylase 11 as a Case Study

Fady Baselious, Dina Robaa, Wolfgang Sippl

Version 1 posted 26 October 2023

310

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Theoretical and Computational Chemistry

Working Paper

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Yuriy Khalak, Gary Tresadern, David F. Hahn, Bert L. de Groot, Vytautas Gapsys

Version 1 posted 13 July 2022

519

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Theoretical and Computational Chemistry

Working Paper

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove

Qizhang Jia, B. Jill Venton, Kateri H. DuBay

Version 1 posted 04 May 2022

138

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1

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Theoretical and Computational Chemistry

Working Paper

Assessing the Performance of Docking, FEP, and MM/GBSA Methods on a Series of KLK6 Inhibitors

Wemenes José Lima Silva, Renato Ferreira de Freitas

Version 1 posted 17 April 2023

435

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Physical Chemistry

Working Paper

Revealing the thermal decomposition mechanism of RDX crystal by a neural network potential

Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu, Dongping Chen

Version 1 posted 23 August 2022

394

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Physical Chemistry

Working Paper

Computational Investigations of the Water Structure at α-Al2O3(0001)-Water Interfaces

Xiaoliu Zhang, Christopher Arges, Revati Kumar

Version 1 posted 25 April 2023

216

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Biological and Medicinal Chemistry

Working Paper

Development of alkylated hydrazides as highly potent and selective class I HDAC inhibitors with T cell modulatory properties

Ping Sun, Jing Wang, Khadija S. Khan, Weiqin Yang, Wai-Lung (Billy) Ng, Nikita Ilment, Matthes Zessin, Emre F. Bülbül, Dina Robaa, Frank Erdmann, Matthias Schmidt, Christophe Romier, Mike Schutkowski, Alfred Sze-Lok Cheng, Wolfgang Sippl

Version 1 posted 15 July 2022

712

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Physical Chemistry

Working Paper

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?

Martin Klajmon, Ctirad Cervinka

Version 1 posted 27 January 2022

158

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Theoretical and Computational Chemistry

Working Paper

Atomistic simulations of dopamine diffusion dynamics on a pristine graphene surface

Qizhang Jia, Cheng Yang, B. Jill Venton, Kateri H. DuBay

Version 1 posted 22 October 2021

324

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Analytical Chemistry

Working Paper

Application of Multiple Length Crosslinkers to the Characterization of Gaseous Protein Structure

Melanie Cheung See Kit, Ian Webb

Version 1 posted 18 July 2022

230

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Refine Search

55 results in UBDB, Electrostatic interaction energy, HIV protease, drug discovery, molecular dynamics in Keywords: UBDB, Electrostatic interaction energy, HIV protease, drug discovery, molecular dynamics

Utilization of AlphaFold Models for Drug Discovery: Feasibility and Challenges. Histone Deacetylase 11 as a Case Study

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove

Assessing the Performance of Docking, FEP, and MM/GBSA Methods on a Series of KLK6 Inhibitors

Revealing the thermal decomposition mechanism of RDX crystal by a neural network potential

Computational Investigations of the Water Structure at α-Al2O3(0001)-Water Interfaces

Development of alkylated hydrazides as highly potent and selective class I HDAC inhibitors with T cell modulatory properties

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?

Atomistic simulations of dopamine diffusion dynamics on a pristine graphene surface

Application of Multiple Length Crosslinkers to the Characterization of Gaseous Protein Structure

55 results in Keywords: UBDB, Electrostatic interaction energy, HIV protease, drug discovery, molecular dynamics