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List of works by Kakali Sen

A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase

scientific article published on 16 November 2018

A microiterative intrinsic reaction coordinate method for large QM/MM systems

scientific article published on 25 June 2013

Active-site protein dynamics and solvent accessibility in native Achromobacter cycloclastes copper nitrite reductase

scientific article published on 16 June 2017

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent

scientific article published on 4 July 2017

Distinguishing Nitro vs Nitrito Coordination in Cytochrome c' Using Vibrational Spectroscopy and Density Functional Theory

scientific article

Electronic structure of fullerene-squaraine complexes for photovoltaic devices

Enzyme catalysis captured using multiple structures from one crystal at varying temperatures.

scientific article

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers.

scientific article

Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions

scientific article published on 4 December 2012

Molecular oxygen activation and proton transfer mechanisms in lanosterol 14alpha-demethylase catalysis.

scientific article published on June 2009

Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B

scholarly article by Andrés M. Escorcia et al published 30 November 2016 in ACS Catalysis

Role of Two Alternate Water Networks in Compound I Formation in P450eryF

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