315 related articles for article (PubMed ID: 16526863)
1. Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics.
Whitfield TW; Crain J; Martyna GJ
J Chem Phys; 2006 Mar; 124(9):94503. PubMed ID: 16526863
[TBL] [Abstract][Full Text] [Related]
2. Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway.
Mantz YA; Gerard H; Iftimie R; Martyna GJ
J Phys Chem B; 2006 Jul; 110(27):13523-38. PubMed ID: 16821879
[TBL] [Abstract][Full Text] [Related]
3. Structure and hydrogen bonding in neat N-methylacetamide: classical molecular dynamics and Raman spectroscopy studies of a liquid of peptidic fragments.
Whitfield TW; Martyna GJ; Allison S; Bates SP; Vass H; Crain J
J Phys Chem B; 2006 Mar; 110(8):3624-37. PubMed ID: 16494418
[TBL] [Abstract][Full Text] [Related]
4. A study of N-methylacetamide in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.
Yang ZZ; Qian P
J Chem Phys; 2006 Aug; 125(6):64311. PubMed ID: 16942290
[TBL] [Abstract][Full Text] [Related]
5. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
Patel S; Mackerell AD; Brooks CL
J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
[TBL] [Abstract][Full Text] [Related]
6. Solution structure of the aqueous model peptide N-methylacetamide.
Allison SK; Bates SP; Crain J; Martyna GJ
J Phys Chem B; 2006 Oct; 110(42):21319-26. PubMed ID: 17048961
[TBL] [Abstract][Full Text] [Related]
7. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
Izvekov S; Voth GA
J Phys Chem B; 2005 Apr; 109(14):6573-86. PubMed ID: 16851738
[TBL] [Abstract][Full Text] [Related]
8. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
Lee HS; Tuckerman ME
J Chem Phys; 2006 Oct; 125(15):154507. PubMed ID: 17059272
[TBL] [Abstract][Full Text] [Related]
9. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.
Ruckenstein E; Shulgin IL; Tilson JL
J Phys Chem A; 2005 Feb; 109(5):807-15. PubMed ID: 16838951
[TBL] [Abstract][Full Text] [Related]
10. Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study.
Kuo IF; Mundy CJ; Eggimann BL; McGrath MJ; Siepmann JI; Chen B; Vieceli J; Tobias DJ
J Phys Chem B; 2006 Mar; 110(8):3738-46. PubMed ID: 16494432
[TBL] [Abstract][Full Text] [Related]
11. Nuclear quantum effects and hydrogen bonding in liquids.
Raugei S; Klein ML
J Am Chem Soc; 2003 Jul; 125(30):8992-3. PubMed ID: 15369337
[TBL] [Abstract][Full Text] [Related]
12. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
Mannfors B; Palmo K; Krimm S
J Phys Chem A; 2008 Dec; 112(49):12667-78. PubMed ID: 19012387
[TBL] [Abstract][Full Text] [Related]
13. Modeling competitive interactions in proteins: vibrational spectroscopy of M+(n-methylacetamide)1(H2O)n=0-3, M=Na and K, in the 3 microm region.
Miller DJ; Lisy JM
J Phys Chem A; 2007 Dec; 111(49):12409-16. PubMed ID: 17696509
[TBL] [Abstract][Full Text] [Related]
14. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
Patel SA; Brooks CL
J Chem Phys; 2006 May; 124(20):204706. PubMed ID: 16774363
[TBL] [Abstract][Full Text] [Related]
15. A polarizable force field for computing the infrared spectra of the polypeptide backbone.
Schultheis V; Reichold R; Schropp B; Tavan P
J Phys Chem B; 2008 Oct; 112(39):12217-30. PubMed ID: 18781720
[TBL] [Abstract][Full Text] [Related]
16. Effect of temperature and pressure on the structure, dynamics, and hydrogen bond properties of liquid N-methylacetamide: a molecular dynamics study.
Pattanayak SK; Prashar N; Chowdhuri S
J Chem Phys; 2011 Apr; 134(15):154506. PubMed ID: 21513394
[TBL] [Abstract][Full Text] [Related]
17. Ab initio molecular dynamics of liquid hydrogen chloride.
Dubois V; Pasquarello A
J Chem Phys; 2005 Mar; 122(11):114512. PubMed ID: 15836234
[TBL] [Abstract][Full Text] [Related]
18. A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates.
Albertà M; Faginas Lago N; Laganà A; Pirani F
Phys Chem Chem Phys; 2011 May; 13(18):8422-32. PubMed ID: 21331403
[TBL] [Abstract][Full Text] [Related]
19. Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.
Kaczmarek A; Shiga M; Marx D
J Phys Chem A; 2009 Mar; 113(10):1985-94. PubMed ID: 19199678
[TBL] [Abstract][Full Text] [Related]
20. An accurate and simple quantum model for liquid water.
Paesani F; Zhang W; Case DA; Cheatham TE; Voth GA
J Chem Phys; 2006 Nov; 125(18):184507. PubMed ID: 17115765
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
