scholarly journals Determination of Effective Potentials for the Stretching of Cα···Cα Virtual Bonds in Polypeptide Chains for Coarse-Grained Simulations of Proteins from ab Initio Energy Surfaces of N-Methylacetamide and N-Acetylpyrrolidine

2012 ◽  
Vol 8 (4) ◽  
pp. 1334-1343 ◽  
Author(s):  
Adam K. Sieradzan ◽  
Harold A. Scheraga ◽  
Adam Liwo
Keyword(s):  
Ab Initio ◽  
Coarse Grained ◽  
Effective Potentials ◽  
Coarse Grained Simulations ◽  
Energy Surfaces ◽  
Polypeptide Chains

Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentials

2013 ◽  
Vol 15 (20) ◽  
pp. 7701 ◽  
Author(s):  
Yong-Lei Wang ◽  
Alexander Lyubartsev ◽  
Zhong-Yuan Lu ◽  
Aatto Laaksonen
Keyword(s):  
Ionic Liquids ◽  
Coarse Grained ◽  
Effective Potentials ◽  
Coarse Grained Simulations

Direct determination of forces between charged nanogels through coarse-grained simulations

2018 ◽  
Vol 97 (4) ◽  
Author(s):  
Manuel Quesada-Pérez ◽  
José Alberto Maroto-Centeno ◽  
Alberto Martín-Molina ◽  
Arturo Moncho-Jordá
Keyword(s):  
Direct Determination ◽  
Coarse Grained ◽  
Coarse Grained Simulations

Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2

2013 ◽  
Vol 139 (1) ◽  
pp. 014305 ◽  
Author(s):  
Changjian Xie ◽  
Xixi Hu ◽  
Linsen Zhou ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Uv Absorption ◽  
Absorption Bands ◽  
Energy Surfaces

scholarly journals Ab initio determination of coarse-grained interactions in double-stranded DNA

2012 ◽  
Vol 137 (10) ◽  
pp. 105102 ◽  
Author(s):  
Chia Wei Hsu ◽  
Maria Fyta ◽  
Greg Lakatos ◽  
Simone Melchionna ◽  
Efthimios Kaxiras
Keyword(s):  
Ab Initio ◽  
Coarse Grained ◽  
Double Stranded Dna
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