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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

197

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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

247

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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

720

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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

833

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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

643

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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

226

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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

214

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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

391

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

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

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

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

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

Fluorescence Enhancement of a Microbial Rhodopsin via Electronic Reprogramming

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

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

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

8 results in Keywords: QM/MM Calculations