Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model

2013 ◽  
Vol 9 (4) ◽  
pp. 2104-2114 ◽  
Author(s):  
Tong Zhu ◽  
John Z. H. Zhang ◽  
Xiao He
Keyword(s):  
Chemical Shifts ◽  
Amide Proton ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model ◽  
Proton Chemical Shifts

Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model

2009 ◽  
Vol 359 (1-3) ◽  
pp. 118-125 ◽  
Author(s):  
Jose Manuel Hermida-Ramón ◽  
Anders Öhrn ◽  
Gunnar Karlström
Keyword(s):  
Solvent Effects ◽  
Electronic Transition ◽  
Explicit Solvent ◽  
Aqueous Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model

Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts

2011 ◽  
Vol 7 (7) ◽  
pp. 2078-2084 ◽  
Author(s):  
Anders S. Christensen ◽  
Stephan P. A. Sauer ◽  
Jan H. Jensen
Keyword(s):  
Ring Current ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Benchmark Study ◽  
Proton Chemical Shifts

scholarly journals Supplementary material to "Anomalous Amide Proton Chemical Shifts as Signatures of Hydrogen Bonding to Aromatic Sidechains"

2021 ◽  
Author(s):  
Kumaran Baskaran ◽  
Colin W. Wilburn ◽  
Jonathan R. Wedell ◽  
Leonardus M. I. Koharudin ◽  
Eldon L. Ulrich ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Supplementary Material ◽  
Proton Chemical Shifts

Hydrogen bonding interactions between arsenious acid and dithiothreitol/dithioerythritol at different pH values: A computational study under explicit solvent model

2021 ◽  
Author(s):  
Jinyu Shen ◽  
Xiuxiu Wu ◽  
Jingsong Yu ◽  
Fengqin Yin ◽  
Liling Hao ◽  
...  
Keyword(s):  
Computational Study ◽  
Functional Monomers ◽  
High Affinity ◽  
Ph Values ◽  
Hydrogen Bonding Interactions ◽  
Arsenious Acid ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model ◽  
Sulfhydryl Compounds

Sulfhydryl compounds are regarded as potential functional monomers for arsenious acid imprinted polymers due to their high affinity to arsenious acid in aqueous solution. However, the recognition and binding mechanism...

scholarly journals Molecular Dynamics Simulations of Double-Stranded DNA in an Explicit Solvent Model with the Zero-Dipole Summation Method

PLoS ONE ◽  
2013 ◽  
Vol 8 (10) ◽  
pp. e76606 ◽  
Author(s):  
Takamasa Arakawa ◽  
Narutoshi Kamiya ◽  
Haruki Nakamura ◽  
Ikuo Fukuda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Summation Method ◽  
Double Stranded Dna ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model ◽  
Dynamics Simulations
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