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 *

197 related articles for article (PubMed ID: 29096449)

  • 21. Preface: special topic on interfacial and confined water.
    Molinero V; Kay BD
    J Chem Phys; 2014 Nov; 141(18):18C101. PubMed ID: 25399165
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
    Mackerell AD; Feig M; Brooks CL
    J Comput Chem; 2004 Aug; 25(11):1400-15. PubMed ID: 15185334
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Automated fitting of transition state force fields for biomolecular simulations.
    Quinn TR; Patel HN; Koh KH; Haines BE; Norrby PO; Helquist P; Wiest O
    PLoS One; 2022; 17(3):e0264960. PubMed ID: 35271647
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Some practical approaches to treating electrostatic polarization of proteins.
    Ji C; Mei Y
    Acc Chem Res; 2014 Sep; 47(9):2795-803. PubMed ID: 24883956
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Developing accurate molecular mechanics force fields for conjugated molecular systems.
    Do H; Troisi A
    Phys Chem Chem Phys; 2015 Oct; 17(38):25123-32. PubMed ID: 26349916
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Development of a True Transition State Force Field from Quantum Mechanical Calculations.
    Madarász Á; Berta D; Paton RS
    J Chem Theory Comput; 2016 Apr; 12(4):1833-44. PubMed ID: 26925858
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H; Lu Z; Parks JM; Burger SK; Yang W
    J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL; Dumont E; Chodera JD; Dill KA
    J Phys Chem B; 2007 Mar; 111(9):2242-54. PubMed ID: 17291029
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Single Stranded Loops of Quadruplex DNA As Key Benchmark for Testing Nucleic Acids Force Fields.
    Fadrná E; Špačková N; Sarzyñska J; Koča J; Orozco M; Cheatham TE; Kulinski T; Šponer J
    J Chem Theory Comput; 2009 Sep; 5(9):2514-30. PubMed ID: 26616629
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching.
    Maurer P; Laio A; Hugosson HW; Colombo MC; Rothlisberger U
    J Chem Theory Comput; 2007 Mar; 3(2):628-39. PubMed ID: 26637041
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution.
    Hu H; Elstner M; Hermans J
    Proteins; 2003 Feb; 50(3):451-63. PubMed ID: 12557187
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Nonadiabatic molecular dynamics simulations: synergies between theory and experiments.
    Tavernelli I
    Acc Chem Res; 2015 Mar; 48(3):792-800. PubMed ID: 25647401
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Force Field Development for Lipid Membrane Simulations.
    Lyubartsev AP; Rabinovich AL
    Biochim Biophys Acta; 2016 Oct; 1858(10):2483-2497. PubMed ID: 26766518
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Editorial of the PCCP themed issue on "Solvation Science".
    Morgenstern K; Marx D; Havenith M; Muhler M
    Phys Chem Chem Phys; 2015 Apr; 17(13):8295-6. PubMed ID: 25660560
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Vibrational spectroscopy and the development of new force fields for biological molecules.
    Gerber RB; Chaban GM; Gregurick SK; Brauer B
    Biopolymers; 2003 Mar; 68(3):370-82. PubMed ID: 12601796
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.
    Allen AEA; Payne MC; Cole DJ
    J Chem Theory Comput; 2018 Jan; 14(1):274-281. PubMed ID: 29161029
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Monte Carlo free energy calculations using electronic structure methods.
    Matusek DR; Osborne S; St-Amant A
    J Chem Phys; 2008 Apr; 128(15):154110. PubMed ID: 18433193
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins.
    Chandrasekaran S; Aghtar M; Valleau S; Aspuru-Guzik A; Kleinekathöfer U
    J Phys Chem B; 2015 Aug; 119(31):9995-10004. PubMed ID: 26156758
    [TBL] [Abstract][Full Text] [Related]  

  • 39. The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.
    Ramabhadran RO; Raghavachari K
    Acc Chem Res; 2014 Dec; 47(12):3596-604. PubMed ID: 25393551
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Polarizable and nonpolarizable force fields for alkyl nitrates.
    Borodin O; Smith GD; Sewell TD; Bedrov D
    J Phys Chem B; 2008 Jan; 112(3):734-42. PubMed ID: 18085767
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 10.