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1. HYBRID QUANTUM/CLASSICAL MOLECULAR DYNAMICS SIMULATIONS OF HYDROGEN TRANSFER REACTIONS IN ENZYMES

open_access
Open Access
Author:
Chakravorty, Dhruva Kumar
Title:
HYBRID QUANTUM/CLASSICAL MOLECULAR DYNAMICS SIMULATIONS OF HYDROGEN TRANSFER REACTIONS IN ENZYMES
Graduate Program:
Chemistry
Keywords:
DLPROTEIN
EVB
DHFR
ketosteroid isomerase
KSI
WHAM
Umbrella Integration
hydrogen transfer
File:
Download thesis15-1.pdf
Committee Members:
Prof Sharon Hammes Schiffer, Dissertation Advisor/Co-Advisor
Prof Sharon Hammes Schiffer, Committee Chair/Co-Chair
James Bernhard Anderson, Committee Member
Philip C. Bevilacqua, Committee Member
James David Kubicki, Committee Member

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