101 related articles for article (PubMed ID: 15053577)
1. Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature.
Mantz YA; Gerard H; Iftimie R; Martyna GJ
J Am Chem Soc; 2004 Apr; 126(13):4080-1. PubMed ID: 15053577
[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. Ensemble of transition state structures for the cis-trans isomerization of N-methylacetamide.
Mantz YA; Branduardi D; Bussi G; Parrinello M
J Phys Chem B; 2009 Sep; 113(37):12521-9. PubMed ID: 19694484
[TBL] [Abstract][Full Text] [Related]
4. Car-Parrinello molecular dynamics simulation of Fe 3+ (aq).
Amira S; Spångberg D; Zelin V; Probst M; Hermansson K
J Phys Chem B; 2005 Jul; 109(29):14235-42. PubMed ID: 16852787
[TBL] [Abstract][Full Text] [Related]
5. Solvent dependence on bond length alternation and charge distribution in phenol blue: a Car-Parrinello molecular dynamics investigation.
Murugan NA; Rinkevicius Z; Agren H
J Phys Chem A; 2009 Apr; 113(17):4833-9. PubMed ID: 19341255
[TBL] [Abstract][Full Text] [Related]
6. Role of dynamic flexibility in computing solvatochromic properties of dye-solvent systems: o-betaine in water.
Murugan NA; Agren H
J Phys Chem A; 2009 Mar; 113(11):2572-7. PubMed ID: 19222188
[TBL] [Abstract][Full Text] [Related]
7. Conformational preferences and cis-trans isomerization of azaproline residue.
Kang YK; Byun BJ
J Phys Chem B; 2007 May; 111(19):5377-85. PubMed ID: 17439267
[TBL] [Abstract][Full Text] [Related]
8. Intramolecular hydrogen bond-controlled prolyl amide isomerization in glucosyl 3'(S)-hydroxy-5'-hydroxymethylproline hybrids: influence of a C-5'-hydroxymethyl substituent on the thermodynamics and kinetics of prolyl amide cis/trans isomerization.
Zhang K; Teklebrhan RB; Schreckenbach G; Wetmore S; Schweizer F
J Org Chem; 2009 May; 74(10):3735-43. PubMed ID: 19354261
[TBL] [Abstract][Full Text] [Related]
9. Solvation properties of N-substituted cis and trans amides are not identical: significant enthalpy and entropy changes are revealed by the use of variable temperature 1H NMR in aqueous and chloroform solutions and ab initio calculations.
Troganis AN; Sicilia E; Barbarossou K; Gerothanassis IP; Russo N
J Phys Chem A; 2005 Dec; 109(51):11878-84. PubMed ID: 16366639
[TBL] [Abstract][Full Text] [Related]
10. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).
Spezia R; Duvail M; Vitorge P; Cartailler T; Tortajada J; Chillemi G; D'Angelo P; Gaigeot MP
J Phys Chem A; 2006 Dec; 110(48):13081-8. PubMed ID: 17134169
[TBL] [Abstract][Full Text] [Related]
11. Intra- and intermolecular interaction inducing pyramidalization on both sides of a proline dipeptide during isomerization: an ab initio QM/MM molecular dynamics simulation study in explicit water.
Yonezawa Y; Nakata K; Sakakura K; Takada T; Nakamura H
J Am Chem Soc; 2009 Apr; 131(12):4535-40. PubMed ID: 19267429
[TBL] [Abstract][Full Text] [Related]
12. Conformational preferences and cis-trans isomerization of L-lactic acid residue.
Kang YK; Byun BJ
J Phys Chem B; 2008 Jul; 112(30):9126-34. PubMed ID: 18605682
[TBL] [Abstract][Full Text] [Related]
13. Conformational preferences of N-methoxycarbonyl proline dipeptide.
Kang YK; Kang NS
J Comput Chem; 2009 May; 30(7):1116-27. PubMed ID: 18988252
[TBL] [Abstract][Full Text] [Related]
14. Conformational preferences and cis-trans isomerization of L-3,4-dehydroproline residue.
Kang YK; Park HS
Biopolymers; 2009; 92(5):387-98. PubMed ID: 19373924
[TBL] [Abstract][Full Text] [Related]
15. Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution.
Jezierska A; Panek J; Borstnik U; Mavri J; Janezic D
J Phys Chem B; 2007 May; 111(19):5243-8. PubMed ID: 17447809
[TBL] [Abstract][Full Text] [Related]
16. Solvent dependence of conformational distribution, molecular geometry, and electronic structure in adenosine.
Murugan NA; Hugosson HW
J Phys Chem B; 2009 Jan; 113(4):1012-21. PubMed ID: 19123823
[TBL] [Abstract][Full Text] [Related]
17. Visible-light photoisomerization and photoaquation of trans-[Ru(1,3,5-triaza-7-phosphaadamantane)4Cl2] in organic solvent and water.
Girotti R; Romerosa A; Mañas S; Serrano-Ruiz M; Perutz RN
Inorg Chem; 2009 Apr; 48(8):3692-8. PubMed ID: 19320468
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Conformational preferences of non-prolyl and prolyl residues.
Kang YK
J Phys Chem B; 2006 Oct; 110(42):21338-48. PubMed ID: 17048963
[TBL] [Abstract][Full Text] [Related]
20. Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.
Fry JL; Nizkorodov SA; Okumura M; Roehl CM; Francisco JS; Wennberg PO
J Chem Phys; 2004 Jul; 121(3):1432-48. PubMed ID: 15260688
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]