182 related articles for article (PubMed ID: 25733134)
1. Evaluation of the OPLS-AA force field for the study of structural and energetic aspects of molecular organic crystals.
Bernardes CE; Joseph A
J Phys Chem A; 2015 Mar; 119(12):3023-34. PubMed ID: 25733134
[TBL] [Abstract][Full Text] [Related]
2. Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.
Nanda KD; Beran GJ
J Chem Phys; 2012 Nov; 137(17):174106. PubMed ID: 23145716
[TBL] [Abstract][Full Text] [Related]
3. Polarizable and nonpolarizable force fields for alkyl nitrates.
Borodin O; Smith GD; Sewell TD; Bedrov D
J Phys Chem B; 2008 Jan; 112(3):734-42. PubMed ID: 18085767
[TBL] [Abstract][Full Text] [Related]
4. Hydration Free Energies of Multifunctional Nitroaromatic Compounds.
Ahmed A; Sandler SI
J Chem Theory Comput; 2013 Jun; 9(6):2774-85. PubMed ID: 26583868
[TBL] [Abstract][Full Text] [Related]
5. Molecular dynamics simulations of structure and dynamics of organic molecular crystals.
Nemkevich A; Bürgi HB; Spackman MA; Corry B
Phys Chem Chem Phys; 2010 Dec; 12(45):14916-29. PubMed ID: 20944862
[TBL] [Abstract][Full Text] [Related]
6. Optimization of the OPLS-AA Force Field for Long Hydrocarbons.
Siu SW; Pluhackova K; Böckmann RA
J Chem Theory Comput; 2012 Apr; 8(4):1459-70. PubMed ID: 26596756
[TBL] [Abstract][Full Text] [Related]
7. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
Arnautova YA; Jagielska A; Scheraga HA
J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
[TBL] [Abstract][Full Text] [Related]
8. Refined OPLS all-atom force field for saturated phosphatidylcholine bilayers at full hydration.
Maciejewski A; Pasenkiewicz-Gierula M; Cramariuc O; Vattulainen I; Rog T
J Phys Chem B; 2014 May; 118(17):4571-81. PubMed ID: 24745688
[TBL] [Abstract][Full Text] [Related]
9. Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Beckstein O; Fourrier A; Iorga BI
J Comput Aided Mol Des; 2014 Mar; 28(3):265-76. PubMed ID: 24557853
[TBL] [Abstract][Full Text] [Related]
10. Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar-phosphate backbone and their comparison with modern density functional theory.
Mládek A; Krepl M; Svozil D; Cech P; Otyepka M; Banáš P; Zgarbová M; Jurečka P; Sponer J
Phys Chem Chem Phys; 2013 May; 15(19):7295-310. PubMed ID: 23575975
[TBL] [Abstract][Full Text] [Related]
11. Crystal structure prediction and isostructurality of three small organic halogen compounds.
Asmadi A; Kendrick J; Leusen FJ
Phys Chem Chem Phys; 2010 Aug; 12(30):8571-9. PubMed ID: 20532368
[TBL] [Abstract][Full Text] [Related]
12. Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field.
Heinz H; Lin TJ; Mishra RK; Emami FS
Langmuir; 2013 Feb; 29(6):1754-65. PubMed ID: 23276161
[TBL] [Abstract][Full Text] [Related]
13. An improved OPLS-AA force field for carbohydrates.
Kony D; Damm W; Stoll S; Van Gunsteren WF
J Comput Chem; 2002 Nov; 23(15):1416-29. PubMed ID: 12370944
[TBL] [Abstract][Full Text] [Related]
14. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics.
Hagler AT
J Comput Aided Mol Des; 2019 Feb; 33(2):205-264. PubMed ID: 30506159
[TBL] [Abstract][Full Text] [Related]
15. Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal.
Hu Z; Jiang J
J Comput Chem; 2010 Jan; 31(2):371-80. PubMed ID: 19479737
[TBL] [Abstract][Full Text] [Related]
16. Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals.
Li T; Ayers PW; Liu S; Swadley MJ; Aubrey-Medendorp C
Chemistry; 2009; 15(2):361-71. PubMed ID: 19034948
[TBL] [Abstract][Full Text] [Related]
17. The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.
Verstraelen T; Van Speybroeck V; Waroquier M
J Chem Phys; 2009 Jul; 131(4):044127. PubMed ID: 19655857
[TBL] [Abstract][Full Text] [Related]
18. Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory.
Marchese Robinson RL; Geatches D; Morris C; Mackenzie R; Maloney AGP; Roberts KJ; Moldovan A; Chow E; Pencheva K; Vatvani DRM
J Chem Inf Model; 2019 Nov; 59(11):4778-4792. PubMed ID: 31638394
[TBL] [Abstract][Full Text] [Related]
19. Mutagenic product formation due to reaction of guanine radical cation with nitrogen dioxide.
Agnihotri N; Mishra PC
J Phys Chem B; 2009 Mar; 113(10):3129-38. PubMed ID: 19708266
[TBL] [Abstract][Full Text] [Related]
20. An all-atom force field for metallocenes.
Lopes JN; do Couto PC; da Piedade ME
J Phys Chem A; 2006 Dec; 110(51):13850-6. PubMed ID: 17181343
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]