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 *

266 related articles for article (PubMed ID: 27646286)

  • 21. Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
    Brini E; Paranahewage SS; Fennell CJ; Dill KA
    J Comput Aided Mol Des; 2016 Nov; 30(11):1067-1077. PubMed ID: 27632227
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
    Tielker N; Eberlein L; Hessler G; Schmidt KF; Güssregen S; Kast SM
    J Comput Aided Mol Des; 2021 Apr; 35(4):453-472. PubMed ID: 33079358
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
    Fan S; Iorga BI; Beckstein O
    J Comput Aided Mol Des; 2020 May; 34(5):543-560. PubMed ID: 31960254
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Overview of the SAMPL6 pK
    Işık M; Rustenburg AS; Rizzi A; Gunner MR; Mobley DL; Chodera JD
    J Comput Aided Mol Des; 2021 Feb; 35(2):131-166. PubMed ID: 33394238
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.
    Wang M; Li P; Jia X; Liu W; Shao Y; Hu W; Zheng J; Brooks BR; Mei Y
    J Chem Inf Model; 2017 Oct; 57(10):2476-2489. PubMed ID: 28933850
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches.
    Kolář M; Fanfrlík J; Lepšík M; Forti F; Luque FJ; Hobza P
    J Phys Chem B; 2013 May; 117(19):5950-62. PubMed ID: 23600402
    [TBL] [Abstract][Full Text] [Related]  

  • 27. SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.
    Fındık BK; Haslak ZP; Arslan E; Aviyente V
    J Comput Aided Mol Des; 2021 Jul; 35(7):841-851. PubMed ID: 34164769
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials.
    Dybeck EC; König G; Brooks BR; Shirts MR
    J Chem Theory Comput; 2016 Apr; 12(4):1466-80. PubMed ID: 26928941
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes.
    König G; Hudson PS; Boresch S; Woodcock HL
    J Chem Theory Comput; 2014 Apr; 10(4):1406-1419. PubMed ID: 24803863
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.
    Bosisio S; Mey ASJS; Michel J
    J Comput Aided Mol Des; 2017 Jan; 31(1):61-70. PubMed ID: 27503495
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics.
    Jia X; Wang M; Shao Y; König G; Brooks BR; Zhang JZ; Mei Y
    J Chem Theory Comput; 2016 Feb; 12(2):499-511. PubMed ID: 26731197
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.
    Kearns FL; Hudson PS; Boresch S; Woodcock HL
    Methods Enzymol; 2016; 577():75-104. PubMed ID: 27498635
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale.
    Hudson PS; Han K; Woodcock HL; Brooks BR
    J Comput Aided Mol Des; 2018 Oct; 32(10):983-999. PubMed ID: 30276502
    [TBL] [Abstract][Full Text] [Related]  

  • 34. The SAMPL6 challenge on predicting aqueous pK
    Tielker N; Eberlein L; Güssregen S; Kast SM
    J Comput Aided Mol Des; 2018 Oct; 32(10):1151-1163. PubMed ID: 30073500
    [TBL] [Abstract][Full Text] [Related]  

  • 35. An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.
    Prasad S; Huang J; Zeng Q; Brooks BR
    J Comput Aided Mol Des; 2018 Oct; 32(10):1191-1201. PubMed ID: 30276503
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.
    Misini Ignjatović M; Caldararu O; Dong G; Muñoz-Gutierrez C; Adasme-Carreño F; Ryde U
    J Comput Aided Mol Des; 2016 Sep; 30(9):707-730. PubMed ID: 27565797
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge.
    Jones MR; Brooks BR
    J Comput Aided Mol Des; 2020 May; 34(5):485-493. PubMed ID: 32002778
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes.
    Hudson PS; White JK; Kearns FL; Hodoscek M; Boresch S; Lee Woodcock H
    Biochim Biophys Acta; 2015 May; 1850(5):944-953. PubMed ID: 25239198
    [TBL] [Abstract][Full Text] [Related]  

  • 39. A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach.
    Arslan E; Findik BK; Aviyente V
    J Comput Aided Mol Des; 2020 Apr; 34(4):463-470. PubMed ID: 31939104
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.
    Işık M; Levorse D; Mobley DL; Rhodes T; Chodera JD
    J Comput Aided Mol Des; 2020 Apr; 34(4):405-420. PubMed ID: 31858363
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 14.