Structure of Carboxyl-Acid-Terminated Self-Assembled Monolayers from Molecular Dynamics Simulations and Hybrid Quantum Mechanics–Molecular Mechanics Vibrational Normal-Mode Analysis

2011 ◽  
Vol 116 (1) ◽  
pp. 770-782 ◽  
Author(s):  
Alina Osnis ◽  
Chaim N. Sukenik ◽  
Dan T. Major
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanics ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Dynamics Simulations

scholarly journals Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

2015 ◽  
Vol 7 (17) ◽  
pp. 2317-2331 ◽  
Author(s):  
Gautier Moroy ◽  
Olivier Sperandio ◽  
Shakti Rielland ◽  
Saurabh Khemka ◽  
Karen Druart ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Virtual Screening ◽  
Molecular Dynamics Simulations ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Conformational Ensemble ◽  
Dynamics Simulations

Protonation structure of the photosynthetic water oxidizing complex in the S0 state as revealed by normal mode analysis using quantum mechanics/molecular mechanics calculations

2020 ◽  
Vol 22 (42) ◽  
pp. 24213-24225
Author(s):  
Masao Yamamoto ◽  
Shin Nakamura ◽  
Takumi Noguchi
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Molecular Vibrations ◽  
Molecular Mechanics Calculations ◽  
Water Oxidizing Complex

Protonation structure of the first intermediate of the water oxidizing complex was determined by QM/MM calculations of molecular vibrations.

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