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Volumn 47, Issue 6, 2007, Pages 2263-2265

Analytical algorithm for molecular modeling

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; DATA STRUCTURES; LAGRANGE MULTIPLIERS; LEAST SQUARES APPROXIMATIONS;

EID: 37249086589     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci700225x     Document Type: Article
Times cited : (3)

References (13)
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    • Eyring, H.1
  • 3
    • 18744367282 scopus 로고    scopus 로고
    • Molecular dynamics integration and molecular vibration theory. I. New Symplectic integrators
    • Janezic, D.; Praprotnik, M.; Merzel, F. Molecular dynamics integration and molecular vibration theory. I. New Symplectic integrators. J. Chem. Phys. 2005, 122, 174101-1-174101-14.
    • (2005) J. Chem. Phys , vol.122
    • Janezic, D.1    Praprotnik, M.2    Merzel, F.3
  • 4
    • 18744417282 scopus 로고    scopus 로고
    • Molecular dynamics integration and molecular vibration theory. II. Simulation of nonlinar molecules
    • Praprotnik, M.; Janezic, D.; Molecular dynamics integration and molecular vibration theory. II. Simulation of nonlinar molecules. J. Chem. Phys. 2005, 122, 174102-1-174102-9.
    • (2005) J. Chem. Phys , vol.122
    • Praprotnik, M.1    Janezic, D.2
  • 5
    • 33846551183 scopus 로고
    • The refinement of the crystal and molecular structures of polymers using x-ray data and stereochemical constraints
    • Arnott, S.; Wonacott, A. J. The refinement of the crystal and molecular structures of polymers using x-ray data and stereochemical constraints. Polymer 1966, 7, 157-166.
    • (1966) Polymer , vol.7 , pp. 157-166
    • Arnott, S.1    Wonacott, A.J.2
  • 6
    • 84913411980 scopus 로고
    • A linked-atom least-squares reciprocal-space refinement system incorporating stereochemical restraints to supplement sparse diffraction data
    • Smith, P. J. C.; Arnott, S. LALS: A linked-atom least-squares reciprocal-space refinement system incorporating stereochemical restraints to supplement sparse diffraction data. Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 1978, A34, 3-11.
    • (1978) Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr , vol.A34 , pp. 3-11
    • Smith, P.J.C.1    Arnott2    LALS, S.3
  • 7
    • 15944395860 scopus 로고
    • Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
    • Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives. J. Am. Chem. Soc. 1979, 101, 2550-2560.
    • (1979) J. Am. Chem. Soc , vol.101 , pp. 2550-2560
    • Pulay, P.1    Fogarasi, G.2    Pang, F.3    Boggs, J.E.4
  • 8
    • 0024834696 scopus 로고    scopus 로고
    • Goto, H.; Osawa, E. Corner flapping: A simple and fast algorithm for exhaustive generation of ring conformations. J. Am. Chem. Soc. 1989, 111, 8950-8951.
    • Goto, H.; Osawa, E. Corner flapping: A simple and fast algorithm for exhaustive generation of ring conformations. J. Am. Chem. Soc. 1989, 111, 8950-8951.
  • 10
    • 33846474298 scopus 로고    scopus 로고
    • New solutions to the problems of chain orientation and chain continuity in structure analysis of fibrous polymers. A reconsideration of the structure of polyisobutene
    • Immirzi, A.; Tedesco, C.; Alfano, D. New solutions to the problems of chain orientation and chain continuity in structure analysis of fibrous polymers. A reconsideration of the structure of polyisobutene. J. Appl. Crystallogr. 2007, 40, 10-15.
    • (2007) J. Appl. Crystallogr , vol.40 , pp. 10-15
    • Immirzi, A.1    Tedesco, C.2    Alfano, D.3
  • 11
    • 0026204079 scopus 로고
    • Sucrose, a convenient test crystal for absolute structures
    • Hynes, R. C.; Le Page Y. Sucrose, a convenient test crystal for absolute structures. J. Appl. Crystallogr. 1991, 24, 352-354.
    • (1991) J. Appl. Crystallogr , vol.24 , pp. 352-354
    • Hynes, R.C.1    Le Page, Y.2
  • 13
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    • downloaded from the web site
    • TRY program can be downloaded from the web site: http://www.theochem. unisa.it/try.html.
    • TRY program can be


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.