140 related articles for article (PubMed ID: 16426078)
1. On updating torsion angles of molecular conformations.
Choi V
J Chem Inf Model; 2006; 46(1):438-44. PubMed ID: 16426078
[TBL] [Abstract][Full Text] [Related]
2. Polymer conformations in internal (polyspherical) coordinates.
Pesonen J; Henriksson KO
J Comput Chem; 2010 Jul; 31(9):1873-81. PubMed ID: 20082385
[TBL] [Abstract][Full Text] [Related]
3. Rovibrational molecular hamiltonian in mixed bond-angle and umbrella-like coordinates.
Makarewicz J; Skalozub A
J Phys Chem A; 2007 Aug; 111(32):7860-9. PubMed ID: 17637044
[TBL] [Abstract][Full Text] [Related]
4. ICFF: a new method to incorporate implicit flexibility into an internal coordinate force field.
Katritch V; Totrov M; Abagyan R
J Comput Chem; 2003 Jan; 24(2):254-65. PubMed ID: 12497604
[TBL] [Abstract][Full Text] [Related]
5. Geometry optimization of periodic systems using internal coordinates.
Bucko T; Hafner J; Angyán JG
J Chem Phys; 2005 Mar; 122(12):124508. PubMed ID: 15836398
[TBL] [Abstract][Full Text] [Related]
6. A comparative study of molecular dynamics in Cartesian and in internal coordinates: dynamical instability in the latter caused by nonlinearity of the equations of motion.
Lee SH; Palmo K; Krimm S
J Comput Chem; 2007 Apr; 28(6):1107-18. PubMed ID: 17279495
[TBL] [Abstract][Full Text] [Related]
7. Conformational variability of molecules in different crystal environments: a database study.
Weng ZF; Motherwell WD; Allen FH; Cole JM
Acta Crystallogr B; 2008 Jun; 64(Pt 3):348-62. PubMed ID: 18490825
[TBL] [Abstract][Full Text] [Related]
8. A new method for fast and accurate derivation of molecular conformations.
Zhang M; Kavraki LE
J Chem Inf Comput Sci; 2002; 42(1):64-70. PubMed ID: 11855967
[TBL] [Abstract][Full Text] [Related]
9. Application of geometric algebra for the description of polymer conformations.
Chys P
J Chem Phys; 2008 Mar; 128(10):104107. PubMed ID: 18345877
[TBL] [Abstract][Full Text] [Related]
10. Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates.
Miliordos E; Xantheas SS
J Phys Chem A; 2013 Aug; 117(32):7019-29. PubMed ID: 23406376
[TBL] [Abstract][Full Text] [Related]
11. Chirality codes and molecular structure.
Aires-de-Sousa J; Gasteiger J; Gutman I; Vidović D
J Chem Inf Comput Sci; 2004; 44(3):831-6. PubMed ID: 15154747
[TBL] [Abstract][Full Text] [Related]
12. Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates.
Czakó G; Szalay V; Császár AG; Furtenbacher T
J Chem Phys; 2005 Jan; 122(2):024101. PubMed ID: 15638566
[TBL] [Abstract][Full Text] [Related]
13. The molecular conformation of Ibuprofen, C13H18O2, through X-ray diffuse scattering.
Goossens DJ; Heerdegen AP; Welberry TR; Beasley AG
Int J Pharm; 2007 Oct; 343(1-2):59-68. PubMed ID: 17553642
[TBL] [Abstract][Full Text] [Related]
14. A self-organizing algorithm for molecular alignment and pharmacophore development.
Bandyopadhyay D; Agrafiotis DK
J Comput Chem; 2008 Apr; 29(6):965-82. PubMed ID: 17999384
[TBL] [Abstract][Full Text] [Related]
15. Rigid-CLL: avoiding constant-distance computations in cell linked-lists algorithms.
de Angulo VR; Cortés J; Porta JM
J Comput Chem; 2012 Jan; 33(3):294-300. PubMed ID: 22072568
[TBL] [Abstract][Full Text] [Related]
16. Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation.
Echenique P; Alonso JL
J Comput Chem; 2006 Jul; 27(10):1076-87. PubMed ID: 16685717
[TBL] [Abstract][Full Text] [Related]
17. Efficient chain moves for Monte Carlo simulations of a wormlike DNA model: excluded volume, supercoils, site juxtapositions, knots, and comparisons with random-flight and lattice models.
Liu Z; Chan HS
J Chem Phys; 2008 Apr; 128(14):145104. PubMed ID: 18412482
[TBL] [Abstract][Full Text] [Related]
18. Molecular transformations as a way of finding and exploiting consistent local QSAR.
Sheridan RP; Hunt P; Culberson JC
J Chem Inf Model; 2006; 46(1):180-92. PubMed ID: 16426054
[TBL] [Abstract][Full Text] [Related]
19. Conformational structure of gaseous 3-chloropropanoyl chloride by electron diffraction, normal coordinate analysis, and ab initio molecular orbital, and density functional theory calculations.
Johansen TH; Hagen K
J Phys Chem A; 2006 Sep; 110(38):11136-44. PubMed ID: 16986848
[TBL] [Abstract][Full Text] [Related]
20. First-principle calculation of reduced masses in vibrational analysis using generalized internal coordinates: some crucial aspects and examples.
Stare J
J Chem Inf Model; 2007; 47(3):840-50. PubMed ID: 17487962
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]