Free Energy Contribution Analysis Using Response Kernel Approximation: Insights into the Acylation Reaction of a Beta-Lactamase-Reference-Cited by-同舟云学术

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Free Energy Contribution Analysis Using Response Kernel Approximation: Insights into the Acylation Reaction of a Beta-Lactamase

Published:2016-08-25 Issue:35 Volume:120 Page:9338-9346
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Asada Toshio¹²,Ando Kanta¹,Bandyopadhyay Pradipta³,Koseki Shiro¹²

Affiliation:

1. Department of Chemistry, Graduate School of Science, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai 599-8531, Japan

2. The Research Institute for Molecular Electronic Devices (RIMED), Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai 599-8531, Japan

3. School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India 110067

Funder

Ministry of Education, Culture, Sports, Science, and Technology

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.6b06104

Reference42 articles.

1. Peptide Bond Synthesis by a Mechanism Involving an Enzymatic Reaction and a Subsequent Chemical Reaction

2. Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside Phosphorylase

3. A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations

4. Origin of the Transition State on the Free Energy Surface: Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution

5. Quantum and thermal effects inH2dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems

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