Retromodified Residues: Small Peptides and Polymers. Interactions, Force-Field Parametrization and Conformational Analyses

1995 ◽  
Vol 60 (4) ◽  
pp. 910-924 ◽  
Author(s):  
Carlos Aleman ◽  
Jordi Puiggali
Keyword(s):  
Force Field ◽  
Small Peptides ◽  
Force Field Parametrization

Force-field parametrization and molecular dynamics simulations of Congo red

2004 ◽  
Vol 18 (1) ◽  
pp. 41-53 ◽  
Author(s):  
Marcin Król ◽  
Tomasz Borowski ◽  
Irena Roterman ◽  
Barbara Piekarska ◽  
Barbara Stopa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Congo Red ◽  
Dynamics Simulations ◽  
Force Field Parametrization

scholarly journals Automated Force-Field Parametrization Guided by Multisystem Ensemble Averages

2018 ◽  
Vol 114 (3) ◽  
pp. 437a
Author(s):  
Andrea Cesari ◽  
Sandro Bottaro ◽  
Giovanni Bussi
Keyword(s):  
Force Field ◽  
Force Field Parametrization

scholarly journals Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives

2019 ◽  
Vol 15 (9) ◽  
pp. 4982-5000 ◽  
Author(s):  
Poonam Pandey ◽  
Asaminew H. Aytenfisu ◽  
Alexander D. MacKerell ◽  
Sairam S. Mallajosyula
Keyword(s):  
Force Field ◽  
Polarizable Force Field ◽  
Force Field Parametrization

Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

CrystEngComm ◽  
2020 ◽  
Vol 22 (43) ◽  
pp. 7350-7360 ◽  
Author(s):  
Angelo Gavezzotti ◽  
Leonardo Lo Presti ◽  
Silvia Rizzato
Keyword(s):  
Computer Simulation ◽  
Force Field ◽  
Condensed Matter ◽  
Molecular Crystals ◽  
Theoretical Chemistry ◽  
Lennard Jones ◽  
Force Field Parametrization

A novel, universal Lennard-Jones–Coulomb (LJC) atom–atom force field parametrization reproduces the experimental sublimation enthalpies of 377 molecular crystals drawn from the CSD.

scholarly journals Force Field Parametrization of Metal Ions from Statistical Learning Techniques

2017 ◽  
Vol 14 (1) ◽  
pp. 255-273 ◽  
Author(s):  
Francesco Fracchia ◽  
Gianluca Del Frate ◽  
Giordano Mancini ◽  
Walter Rocchia ◽  
Vincenzo Barone
Keyword(s):  
Force Field ◽  
Metal Ions ◽  
Statistical Learning ◽  
Learning Techniques ◽  
Statistical Learning Techniques ◽  
Force Field Parametrization

Force Field Parametrization for Gadolinium Complexes Based on ab Initio Potential Energy Surface Calculations

2000 ◽  
Vol 104 (15) ◽  
pp. 3421-3429 ◽  
Author(s):  
Alessandra Villa ◽  
Ugo Cosentino ◽  
Demetrio Pitea ◽  
Giorgio Moro ◽  
Alessandro Maiocchi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Force Field ◽  
Ab Initio ◽  
Energy Surface ◽  
Gadolinium Complexes ◽  
Force Field Parametrization
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