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 *

121 related articles for article (PubMed ID: 29253333)

  • 21. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A; Rivail JL; Assfeld X
    Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
    Mannfors B; Palmo K; Krimm S
    J Phys Chem A; 2008 Dec; 112(49):12667-78. PubMed ID: 19012387
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Ab Initio Dot Structures Beyond the Lewis Picture.
    Heuer MA; Reuter L; Lüchow A
    Molecules; 2021 Feb; 26(4):. PubMed ID: 33572207
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Theoretical study on the anomeric effect in α-substituted tetrahydropyrans and piperidines.
    Martins FA; Silla JM; Freitas MP
    Carbohydr Res; 2017 Nov; 451():29-35. PubMed ID: 28941406
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Trans Hoogsteen/sugar edge base pairing in RNA. Structures, energies, and stabilities from quantum chemical calculations.
    Mládek A; Sharma P; Mitra A; Bhattacharyya D; Sponer J; Sponer JE
    J Phys Chem B; 2009 Feb; 113(6):1743-55. PubMed ID: 19152254
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2.
    Grimme S; Mück-Lichtenfeld C; Antony J
    Phys Chem Chem Phys; 2008 Jun; 10(23):3327-34. PubMed ID: 18535714
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
    Gutten O; Bím D; Řezáč J; Rulíšek L
    J Chem Inf Model; 2018 Jan; 58(1):48-60. PubMed ID: 29182321
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies.
    Reddy MR; Singh UC; Erion MD
    J Comput Chem; 2007 Jan; 28(2):491-4. PubMed ID: 17186484
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Anomeric effect in "high energy" phosphate bonds. Selective destabilization of the scissile bond and modulation of the exothermicity of hydrolysis.
    Ruben EA; Plumley JA; Chapman MS; Evanseck JD
    J Am Chem Soc; 2008 Mar; 130(11):3349-58. PubMed ID: 18302368
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Ligand close packing, molecular compactness, the methyl tilt, molecular conformations, and a new model for the anomeric effect.
    Gillespie RJ; Robinson EA; Pilmé J
    Chemistry; 2010 Mar; 16(12):3663-75. PubMed ID: 20183833
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Quantum mechanical analysis of 1,2-ethanediol conformational energetics and hydrogen bonding.
    Guvench O; Mackerell AD
    J Phys Chem A; 2006 Aug; 110(32):9934-9. PubMed ID: 16898697
    [TBL] [Abstract][Full Text] [Related]  

  • 32. An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model.
    Hou T; Zhang W; Huang Q; Xu X
    J Mol Model; 2005 Feb; 11(1):26-40. PubMed ID: 15565273
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Energy windows for computed compound conformers: covering artefacts or truly large reorganization energies?
    Foloppe N; Chen IJ
    Future Med Chem; 2019 Jan; 11(2):97-118. PubMed ID: 30648444
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Theoretical study of the competition between intramolecular hydrogen bonds and solvation in the Cys-Asn-Ser tripeptide.
    Soriano-Correa C; Olivares del Valle FJ; Muñoz-Losa A; Fdez Galván I; Martín ME; Aguilar MA
    J Phys Chem B; 2010 Jul; 114(27):8961-70. PubMed ID: 20568808
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Hyperconjugation-mediated solvent effects in phosphoanhydride bonds.
    Summerton JC; Evanseck JD; Chapman MS
    J Phys Chem A; 2012 Oct; 116(41):10209-17. PubMed ID: 23009395
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Spectroscopic and molecular structure (monomeric and dimeric model) investigation of Febuxostat: A combined experimental and theoretical study.
    Pandey J; Prajapati P; Srivastava A; Tandon P; Sinha K; Ayala AP; Bansal AK
    Spectrochim Acta A Mol Biomol Spectrosc; 2018 Oct; 203():1-12. PubMed ID: 29852375
    [TBL] [Abstract][Full Text] [Related]  

  • 37. ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.
    Udvarhelyi A; Rodde S; Wilcken R
    J Comput Aided Mol Des; 2021 Apr; 35(4):399-415. PubMed ID: 32803515
    [TBL] [Abstract][Full Text] [Related]  

  • 38. ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries.
    Colby SM; Thomas DG; Nuñez JR; Baxter DJ; Glaesemann KR; Brown JM; Pirrung MA; Govind N; Teeguarden JG; Metz TO; Renslow RS
    Anal Chem; 2019 Apr; 91(7):4346-4356. PubMed ID: 30741529
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Quantum chemistry structures and properties of 134 kilo molecules.
    Ramakrishnan R; Dral PO; Rupp M; von Lilienfeld OA
    Sci Data; 2014; 1():140022. PubMed ID: 25977779
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics.
    Walker B; Michaelides A
    J Chem Phys; 2010 Nov; 133(17):174306. PubMed ID: 21054031
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.