statistical mechanics/ OPLS all-atom force fieldsquaramidessquaric acidstretching-bending all-atom torsional nonbonded parametersThe OPLS all-atom (AA) force field has been expanded to include squaramides and squaric acid. A complete set of stretching鈥揵ending, all-atom torsional and non-bonded ...
14: OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)15: Encad all-atom force field, using full solvent charges 16: Encad all-atom force field, using scaled-down vacuum charges 17: Gromacs force field (see manual)18: Gromacs force field with hydrogens for NMR...
作者: Wolfgang Damm,Antonio Frontera,Julian Tirado-Rives,William L. Jorgensen 摘要: The OPLS all-atom (AA) force field for organic and biomolecular systems has been expanded to include carbohydrates. Starting with reported nonbonded parameters of alcohols, ethers, and diols, torsional parameters ...
We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose DPPC as it is one of the most studied phospholipid species and thus has plenty of experimental data necessary for model ...
DevelopmentandTestingoftheOPLSAll-AtomForceFieldon 系统标签: oplsforceatomfieldtestingjorgensen DevelopmentandTestingoftheOPLSAll-AtomForceFieldonConformationalEnergeticsandPropertiesofOrganicLiquidsWilliamL.Jorgensen,*DavidS.Maxwell,andJulianTirado-RivesContributionfromtheDepartmentofChemistry,YaleUniVersity,NewHaVen,Conne...
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic LiquidsAuthor(s): William L. Jorgensen , David S. Maxwell , Julian Tirado-Rives Publication date Created: January 1996 Publication date (Print): January 1996 Journal: Journal of ...
,Tirado-Rives, Julian,Jorgensen, William L.摘要: The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have ...
处理步骤 第一步: 程序输出内部统计的结果 Input file format: Protein Data Bank.Forcefield OPLS-AA was found in database.Deion: Optimized Potential for Liquid Simulation. All-atomic variant..Total statistics: 865 atoms, 314 bonds, 988 angles, 1269 dihedrals, 0 nonbonded parameters. ...
Wereport parametrization of dipalmitoyl-phosphatidylcholine (DPPC)in the framework of the Optimized Parameters for Liquid Simulationsall-atom (OPLS-AA) force field. We chose DPPC as it is one of themost studied phospholipid species and thus has plenty of experimentaldata necessary for model validation...
Optimized all-atom force field for alkynes within the OPLS-AA frameworkTomás RegoGonalo M.C. SilvaMichel GoldmannEduardo J.M. FilipePedro Morgado