Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease-Reference-Cited by-同舟云学术

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease

Published:2018-07-03 Issue:43 Volume:24 Page:11200-11210
ISSN:0947-6539
Container-title:Chemistry - A European Journal
language:en
Short-container-title:Chem. Eur. J.

Author:

Thacker Joseph C. R.¹²,Vincent Mark A.¹²,Popelier Paul L. A.¹²^ORCID

Affiliation:

1. Manchester Institute of Biotechnology (MIB); 131 Princess Street Manchester M1 7DN UK

2. School of Chemistry; University of Manchester; Oxford Road Manchester M13 9PL UK

Funder

Engineering and Physical Sciences Research Council

Publisher

Wiley

Subject

General Chemistry,Catalysis,Organic Chemistry

Reference73 articles.

1. Importance of secondary interactions in triply hydrogen bonded complexes: guanine-cytosine vs uracil-2,6-diaminopyridine

2. The Elusive Atomic Rationale for DNA Base Pair Stability

3. The prediction of energies and geometries of hydrogen bonded DNA base-pairs via a topological electrostatic potentialElectronic supplementary information (ESI) available: Comparison of the BSSE corrected interaction energies, geometrical parameters and total interaction energies of the 27 base-pair series. See http://www.rsc.org/suppdata/cp/b2/b204485d/

4. The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

5. Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

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