These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

142 related articles for article (PubMed ID: 14634997)

  • 1. Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry.
    Casadesús R; Moreno M; González-Lafont A; Lluch JM; Repasky MP
    J Comput Chem; 2004 Jan; 25(1):99-105. PubMed ID: 14634997
    [TBL] [Abstract][Full Text] [Related]  

  • 2. PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.
    Repasky MP; Chandrasekhar J; Jorgensen WL
    J Comput Chem; 2002 Dec; 23(16):1601-22. PubMed ID: 12395428
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.
    Tubert-Brohman I; Guimarães CR; Repasky MP; Jorgensen WL
    J Comput Chem; 2004 Jan; 25(1):138-50. PubMed ID: 14635001
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Are current semiempirical methods better than force fields? A study from the thermodynamics perspective.
    Seabra Gde M; Walker RC; Roitberg AE
    J Phys Chem A; 2009 Oct; 113(43):11938-48. PubMed ID: 19848431
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers.
    Dávila LY; Caldas MJ
    J Comput Chem; 2002 Sep; 23(12):1135-42. PubMed ID: 12116382
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Validation of semiempirical methods for modeling of corrinoid systems.
    Kwiecień RA; Rostkowski M; Dybała-Defratyka A; Paneth P
    J Inorg Biochem; 2004 Jun; 98(6):1078-86. PubMed ID: 15149818
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: comparison of semiempirical, ab initio, and density functional results.
    Linnanto J; Korppi-Tommola J
    J Comput Chem; 2004 Jan; 25(1):123-38. PubMed ID: 14635000
    [TBL] [Abstract][Full Text] [Related]  

  • 8. RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.
    Rocha GB; Freire RO; Simas AM; Stewart JJ
    J Comput Chem; 2006 Jul; 27(10):1101-11. PubMed ID: 16691568
    [TBL] [Abstract][Full Text] [Related]  

  • 9. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.
    Hratchian HP; Parandekar PV; Raghavachari K; Frisch MJ; Vreven T
    J Chem Phys; 2008 Jan; 128(3):034107. PubMed ID: 18205488
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Efficient multipole model and linear scaling of NDDO-based methods.
    Tokmachev AM; Tchougréeff AL
    J Phys Chem A; 2005 Aug; 109(33):7613-20. PubMed ID: 16834132
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
    Heimdal J; Ryde U
    Phys Chem Chem Phys; 2012 Sep; 14(36):12592-604. PubMed ID: 22797613
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Active site dynamics and combined quantum mechanics/molecular mechanics (QM/MM) modelling of a HIV-1 reverse transcriptase/DNA/dTTP complex.
    Rungrotmongkol T; Mulholland AJ; Hannongbua S
    J Mol Graph Model; 2007 Jul; 26(1):1-13. PubMed ID: 17046299
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules.
    Sattelmeyer KW; Tirado-Rives J; Jorgensen WL
    J Phys Chem A; 2006 Dec; 110(50):13551-9. PubMed ID: 17165882
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Simulation of liquid water using semiempirical Hamiltonians and the divide and conquer approach.
    Monard G; Bernal-Uruchurtu MI; van der Vaart A; Merz KM; Ruiz-López MF
    J Phys Chem A; 2005 Apr; 109(15):3425-32. PubMed ID: 16833679
    [TBL] [Abstract][Full Text] [Related]  

  • 15. An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework.
    Koyano Y; Takenaka N; Nakagawa Y; Nagaoka M
    J Comput Chem; 2010 Nov; 31(14):2628-41. PubMed ID: 20740563
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.
    Parandekar PV; Hratchian HP; Raghavachari K
    J Chem Phys; 2008 Oct; 129(14):145101. PubMed ID: 19045166
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A computational study of a host-guest complex.
    Sabio M; Topiol S
    J Mol Recognit; 1997; 10(4):159-68. PubMed ID: 9476519
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Evaluation of computational chemistry methods: crystallographic and cheminformatics analysis of aminothiazole methoximes.
    Ercanli T; Boyd DB
    J Chem Inf Model; 2005; 45(3):591-601. PubMed ID: 15921449
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Exploration of basis set issues for calculation of intermolecular interactions.
    Jakubikova E; Rappé AK; Bernstein ER
    J Phys Chem A; 2006 Aug; 110(31):9529-41. PubMed ID: 16884185
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligands.
    Jung D; Floyd J; Gund TM
    J Comput Chem; 2004 Aug; 25(11):1385-99. PubMed ID: 15185333
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.