Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects-Reference-Cited by-同舟云学术

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects

Published:2020 Issue: Volume:221 Page:379-405
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

DeGregorio Nicole¹²³⁴⁵,Iyengar Srinivasan S.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Department of Physics

3. Indiana University

4. Bloomington

5. USA

Abstract

We present two methods that address the computational complexities arising in hydrogen transfer reactions in enzyme active sites.

Funder

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/C9FD00071B

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