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 *

230 related articles for article (PubMed ID: 34468138)

  • 21. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.
    Shen L; Wu J; Yang W
    J Chem Theory Comput; 2016 Oct; 12(10):4934-4946. PubMed ID: 27552235
    [TBL] [Abstract][Full Text] [Related]  

  • 23. 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]  

  • 24. Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution.
    Rosta E; Haranczyk M; Chu ZT; Warshel A
    J Phys Chem B; 2008 May; 112(18):5680-92. PubMed ID: 18412414
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions.
    Pan X; Van R; Pu J; Nam K; Mao Y; Shao Y
    J Chem Theory Comput; 2023 Nov; 19(22):8234-8244. PubMed ID: 37943896
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Reaction dynamics of Diels-Alder reactions from machine learned potentials.
    Young TA; Johnston-Wood T; Zhang H; Duarte F
    Phys Chem Chem Phys; 2022 Sep; 24(35):20820-20827. PubMed ID: 36004770
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems.
    Böselt L; Thürlemann M; Riniker S
    J Chem Theory Comput; 2021 May; 17(5):2641-2658. PubMed ID: 33818085
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches.
    Nam K
    J Chem Theory Comput; 2014 Oct; 10(10):4175-83. PubMed ID: 26588116
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.
    Hu H; Yang W
    Annu Rev Phys Chem; 2008; 59():573-601. PubMed ID: 18393679
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Toward Determining ATPase Mechanism in ABC Transporters: Development of the Reaction Path-Force Matching QM/MM Method.
    Zhou Y; Ojeda-May P; Nagaraju M; Pu J
    Methods Enzymol; 2016; 577():185-212. PubMed ID: 27498639
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulations.
    Hofstetter A; Böselt L; Riniker S
    Phys Chem Chem Phys; 2022 Sep; 24(37):22497-22512. PubMed ID: 36106790
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.
    Ranaghan KE; Ridder L; Szefczyk B; Sokalski WA; Hermann JC; Mulholland AJ
    Org Biomol Chem; 2004 Apr; 2(7):968-80. PubMed ID: 15034619
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
    Ranaghan KE; Shchepanovska D; Bennie SJ; Lawan N; Macrae SJ; Zurek J; Manby FR; Mulholland AJ
    J Chem Inf Model; 2019 May; 59(5):2063-2078. PubMed ID: 30794388
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase.
    Ishida T
    J Chem Phys; 2008 Sep; 129(12):125105. PubMed ID: 19045066
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Multireference Generalization of the Weighted Thermodynamic Perturbation Method.
    Giese TJ; Zeng J; York DM
    J Phys Chem A; 2022 Nov; 126(45):8519-8533. PubMed ID: 36301936
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Progress toward chemical accuracy in the computer simulation of condensed phase reactions.
    Bash PA; Ho LL; MacKerell AD; Levine D; Hallstrom P
    Proc Natl Acad Sci U S A; 1996 Apr; 93(8):3698-703. PubMed ID: 11607654
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation.
    Li P; Jia X; Pan X; Shao Y; Mei Y
    J Chem Theory Comput; 2018 Nov; 14(11):5583-5596. PubMed ID: 30336015
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Machine learning builds full-QM precision protein force fields in seconds.
    Han Y; Wang Z; Wei Z; Liu J; Li J
    Brief Bioinform; 2021 Nov; 22(6):. PubMed ID: 34017993
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Orbital-free QM/MM simulation combined with a theory of solutions.
    Takahashi H
    J Chem Phys; 2023 Sep; 159(12):. PubMed ID: 38127397
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 12.