A porphyrin-based molecular cage guided by designed local-electric field is highly selective and efficient

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

Chem. Sci., 2023, 14, 10329
DOI: 10.1039/D3SC01720F

Multiscale QM/MM modelling of catalytic systems with ChemShell

You Lu, Kakali Sen, Chin Yong, David S. D. Gunn, John A. Purton, Jingcheng Guan, Alec Desmoutier, Jamal Abdul Nasir, Xingfan Zhang, Lei Zhu, Qing Hou, Joe Jackson-Masters, Sam Watts, Rowan Hanson, Harry N. Thomas, Omal Jayawardena, Andrew J. Logsdail, Scott M. Woodley, Hans M. Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol and Thomas W. Keal

Phys. Chem. Chem. Phys., 2023, 25, 21816
DOI: 10.1039/D3CP00648D

Exploration of biochemical reactivity with a QM/MM growing string method

Neil R. McFarlane and Jeremy N. Harvey

Phys. Chem. Chem. Phys., 2024, 26, 5999
DOI: 10.1039/D3CP05772K

Can an external electric field switch between ethylene formation and l-arginine hydroxylation in the ethylene forming enzyme?

Shobhit S. Chaturvedi, Simahudeen Bathir Jaber Sathik Rifayee, Rajeev Ramanan, Joel A. Rankin, Jian Hu, Robert P. Hausinger and Christo Z. Christov

Phys. Chem. Chem. Phys., 2023, 25, 13772
DOI: 10.1039/D3CP01899G

Substituent‐Generated Electric Fields and Ligand Non‐Innocence Drive the Record‐High Efficiency of Iron Tetraphenylporphyrin Catalysts for CO2‐to‐CO Conversion

Purva Dua and Gopalan Rajaraman

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202520907

Synthesis ADMET molecular docking, MD simulation and MM-PBSA investigations of a novel hetero-steroid with Anti-proliferative and Anti-inflammatory properties

Sangeeta Srivastava, Saumya Pandey, Anant Kumar, Shakir Ali Siddiqui and Kshatresh Dutta Dubey

Journal of Molecular Structure, 2025, 1321, 139783
DOI: 10.1016/j.molstruc.2024.139783

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

Thomas J. Summers, Reza Hemmati, Justin E. Miller, Donatus A. Agbaglo, Qianyi Cheng and Nathan J. DeYonker

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0127106

Designed Local Electric Fields─Promising Tools for Enzyme Engineering

Shakir Ali Siddiqui, Thijs Stuyver, Sason Shaik and Kshatresh Dutta Dubey

JACS Au, 2023, 3, 3259
DOI: 10.1021/jacsau.3c00536

Evaluating the Transition State Stabilization/Destabilization Effects of the Electric Fields from Scaffold Residues by a QM/MM Approach

Shengheng Yan, Xinwei Ji, Wei Peng and Binju Wang

J. Phys. Chem. B, 2023, 127, 4245
DOI: 10.1021/acs.jpcb.3c01054

Unraveling key interactions and the mechanism of demethylation during hAGT-mediated DNA repair via simulations

Shruti T. G., Shakir Ali Siddiqui and Kshatresh Dutta Dubey

Front. Mol. Biosci., 2022, 9
DOI: 10.3389/fmolb.2022.975046

Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design

Kshatresh Dutta Dubey, Thijs Stuyver and Sason Shaik

J. Phys. Chem. B, 2022, 126, 10285
DOI: 10.1021/acs.jpcb.2c06422

Solvent Channels and Electric Fields Guide Proton Delivery to the Active Site of Heme Peroxidases

Reynier Suardíaz, Shakir Ali Siddiqui, Hanna Kwon, Marc W. van der Kamp, Lola González‐Sánchez, Peter C. E. Moody, Emma L. Raven and Adrian J. Mulholland

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202515743

Designed CYP450 Scaffold That Possesses a Local Electric Field Biodegrades Polyethylene Terephthalate

Shakir Ali Siddiqui, Sason Shaik and Kshatresh Dutta Dubey

ACS Catal., 2024, 14, 15108
DOI: 10.1021/acscatal.4c05363

Solvent Channels and Electric Fields Guide Proton Delivery to the Active Site of Heme Peroxidases

Reynier Suardíaz, Shakir Ali Siddiqui, Hanna Kwon, Marc W. van der Kamp, Lola González‐Sánchez, Peter C. E. Moody, Emma L. Raven and Adrian J. Mulholland

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202515743

The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes

Shalini Yadav, Vandana Kardam, Ankita Tripathi, Shruti T G and Kshatresh Dutta Dubey

J. Chem. Inf. Model., 2022, 62, 6679
DOI: 10.1021/acs.jcim.2c00505

Substituent‐Generated Electric Fields and Ligand Non‐Innocence Drive the Record‐High Efficiency of Iron Tetraphenylporphyrin Catalysts for CO2‐to‐CO Conversion

Purva Dua and Gopalan Rajaraman

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202520907

Measuring the Electric Fields of Ions Captured in Crown Ethers

Anwesha Maitra, William R. Lake, Ahmed Mohamed, Sean C. Edington, Pratyusha Das, Barry C. Thompson, Sharon Hammes-Schiffer, Mark Johnson and Jahan M. Dawlaty

J. Phys. Chem. Lett., 2024, 15, 7458
DOI: 10.1021/acs.jpclett.4c01303

Elucidating ionic liquids-mediated electrochemical interfaces for energy storage and electrocatalysis

Jing Zhu and Xianwen Mao

Materials Today Energy, 2025, 51, 101908
DOI: 10.1016/j.mtener.2025.101908

Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases

Hira Jabeen, Michael Beer, James Spencer, Marc W. van der Kamp, H. Adrian Bunzel and Adrian J. Mulholland

ACS Catal., 2024, 14, 7166
DOI: 10.1021/acscatal.3c05302

Modulating Enzyme–Ligand Binding with External Fields

Pedro Ojeda-May

Biophysica, 2025, 5, 33
DOI: 10.3390/biophysica5030033

Distinct Electric Fields Enable Common Catalytic Function in Structurally Diverse Enzymes

Shobhit S. Chaturvedi, Anubhav Goswami, Jiayi Qian, Ashley Petersen, Pujan Ajmera and Anastassia N. Alexandrova

J. Am. Chem. Soc., 2025, 147, 32225
DOI: 10.1021/jacs.5c11931

Tuning Ionic Screening To Accelerate Electrochemical CO2 Reduction in Ionic Liquid Electrolytes

Beichen Liu, Wenxiao Guo and Matthew A. Gebbie

ACS Catal., 2022, 12, 9706
DOI: 10.1021/acscatal.2c02154

Synthesis of steroidal thiosemicarbazide, a strategy to magnify its antifungal activity against Fusarium solani and Alternaria alternata via in vitro analysis, Docking and MD simulation as well as insight properties through DFT studies

Saumya Pandey, Sangeeta Srivastava, Garima Singh, Harshita Gaurav, Amritesh Chandra Shukla and Shakir Ali Siddiqui

Journal of Molecular Structure, 2026, 1354, 144790
DOI: 10.1016/j.molstruc.2025.144790