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Theoretical and Computational Chemistry

Working Paper

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

Version 2 posted 30 August 2021

758

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Physical Chemistry

Working Paper

Fluorescence Enhancement of a Microbial Rhodopsin via Electronic Reprogramming

Maria del Carmen Marin, Damianos Agathangelou, Yoelvis Orozco-González, Alessio Valentini, Yoshitaka Kato, Rei Abe-Yoshizumi, Hideki Kandori, Ahreum Choi, Kwang-Hwan Jung, Stefan Haacke

Version 2 posted 17 September 2018

596

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Biological and Medicinal Chemistry

Working Paper

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Stefano Artin Serapian, Marc van der Kamp

Version 1 posted 04 December 2018

684

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Catalysis

Working Paper

Can Electric Field be a Descriptor of Catalytic Activity? A Case Study on Chorismate Mutase

Shakir Ali Siddqui, Kshatresh Dubey

Version 1 posted 02 September 2021

338

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Catalysis

Working Paper

A Single Site Mutation Induces a Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450GcoA

Warispreet Singh, Sonia Santos, Paul James, Gary Black, Meilan Huang, Kshatresh Dubey

Version 2 posted 08 April 2022

180

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Catalysis

Working Paper

The Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450OleT

Shalini Yadav, Sason Shaik, Kshatresh Dubey

Version 1 posted 12 January 2023

178

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Catalysis

Working Paper

A Porphyrin-Based Molecular Cage Guided by Designed Local-Electric Field Is Highly Selective and Efficient

Shakir Ali Siddiqui, Sason Shaik, Surajit Kalita, Kshatresh Dubey

Version 1 posted 29 August 2023

207

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Catalysis

Working Paper

Mechanism Reveals a Novel Site for Allosteric Inhibition of Carcinogenic Activity of Human 3-Phosphoglycerate Dehydrogenase

Ankita Tripathi, Qinghua Liao, Kshatresh Dubey

Version 1 posted 04 December 2023

116

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Refine Search

8 results in QM/MM calculations in Keywords: QM/MM calculations

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Fluorescence Enhancement of a Microbial Rhodopsin via Electronic Reprogramming

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Can Electric Field be a Descriptor of Catalytic Activity? A Case Study on Chorismate Mutase

A Single Site Mutation Induces a Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450GcoA

The Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450OleT

A Porphyrin-Based Molecular Cage Guided by Designed Local-Electric Field Is Highly Selective and Efficient

Mechanism Reveals a Novel Site for Allosteric Inhibition of Carcinogenic Activity of Human 3-Phosphoglycerate Dehydrogenase

8 results in Keywords: QM/MM calculations