Structure of Isolated Tryptophyl-Glycine Dipeptide and Tryptophyl-Glycyl-Glycine Tripeptide:  Ab Initio SCC-DFTB-D Molecular Dynamics Simulations and High-Level Correlated ab Initio Quantum Chemical Calculations

2006 ◽  
Vol 110 (12) ◽  
pp. 6385-6396 ◽  
Author(s):  
Haydee Valdés ◽  
David Řeha ◽  
Pavel Hobza
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dynamics Simulations ◽  
High Level ◽  
Glycyl Glycine

Investigation of the interfacial behavior of organics on sulfide semiconductor surfaces by quantum chemical calculations and molecular dynamics simulations

2021 ◽  
Author(s):  
Haiding Zhu ◽  
Xuefeng Ren ◽  
Shengxiang Yan ◽  
Xingyou Liang ◽  
Liguo Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Organic Pollutants ◽  
Quantum Chemical ◽  
Semiconductor Surfaces ◽  
Interfacial Behavior ◽  
The World ◽  
Dynamics Simulations

The presence of organic pollutants in the world is harmful to our existence and the environment.

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

Raman Optical Activity of a Cyclic Dipeptide Analyzed by Quantum Chemical Calculations Combined with Molecular Dynamics Simulations

2014 ◽  
Vol 118 (24) ◽  
pp. 6767-6774 ◽  
Author(s):  
Hiroyasu Urago ◽  
Torao Suga ◽  
Taiki Hirata ◽  
Hiroaki Kodama ◽  
Masashi Unno
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Optical Activity ◽  
Quantum Chemical ◽  
Cyclic Dipeptide ◽  
Raman Optical Activity ◽  
Dynamics Simulations

Raman optical activity of tetra-alanine in the poly(l-proline) II type peptide conformation

2017 ◽  
Vol 19 (3) ◽  
pp. 2078-2086 ◽  
Author(s):  
Masakazu Furuta ◽  
Tomotsumi Fujisawa ◽  
Hiroyasu Urago ◽  
Takahiro Eguchi ◽  
Takahito Shingae ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Optical Activity ◽  
Quantum Chemical ◽  
Peptide Conformation ◽  
Raman Optical Activity ◽  
Dynamics Simulations

Raman optical activity spectra of tetra-alanine was characterized by quantum chemical calculations combined with molecular dynamics simulations.

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