83 related articles for article (PubMed ID: 22204632)
1. Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions.
Aliev AE; Mia ZA; Khaneja HS; King FD
J Phys Chem A; 2012 Jan; 116(3):1093-109. PubMed ID: 22204632
[TBL] [Abstract][Full Text] [Related]
2. Modeling solvent effects and convergence of
Calcagno F; Maryasin B; Garavelli M; Avagliano D; Rivalta I
J Comput Chem; 2024 Jul; 45(18):1562-1575. PubMed ID: 38514234
[TBL] [Abstract][Full Text] [Related]
3. Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.
Shen L; Yang W
J Chem Theory Comput; 2018 Mar; 14(3):1442-1455. PubMed ID: 29438614
[TBL] [Abstract][Full Text] [Related]
4. On the use OF
Da Silva HC; De Almeida WB
RSC Adv; 2024 Jun; 14(27):19619-19635. PubMed ID: 38895532
[TBL] [Abstract][Full Text] [Related]
5. Systematic QM/MM Study for Predicting
Szántó JK; Dietschreit JCB; Shein M; Schütz AK; Ochsenfeld C
J Chem Theory Comput; 2024 Mar; 20(6):2433-2444. PubMed ID: 38497488
[TBL] [Abstract][Full Text] [Related]
6. Using quantum mechanical approaches to study biological systems.
Merz KM
Acc Chem Res; 2014 Sep; 47(9):2804-11. PubMed ID: 25099338
[TBL] [Abstract][Full Text] [Related]
7. Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett's Acceptance Ratio Methods.
Giese TJ; York DM
J Chem Theory Comput; 2019 Oct; 15(10):5543-5562. PubMed ID: 31507179
[TBL] [Abstract][Full Text] [Related]
8. Improved Modeling of Cation-π and Anion-Ring Interactions Using the Drude Polarizable Empirical Force Field for Proteins.
Lin FY; MacKerell AD
J Comput Chem; 2020 Feb; 41(5):439-448. PubMed ID: 31518010
[TBL] [Abstract][Full Text] [Related]
9. An extensible interface for QM/MM molecular dynamics simulations with AMBER.
Götz AW; Clark MA; Walker RC
J Comput Chem; 2014 Jan; 35(2):95-108. PubMed ID: 24122798
[TBL] [Abstract][Full Text] [Related]
10. Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures.
Purtscher FRS; Hofer TS
J Comput Chem; 2024 May; ():. PubMed ID: 38795379
[TBL] [Abstract][Full Text] [Related]
11. MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex.
Ho J; Newcomer MB; Ragain CM; Gascon JA; Batista ER; Loria JP; Batista VS
J Chem Theory Comput; 2014 Nov; 10(11):5125-35. PubMed ID: 26584390
[TBL] [Abstract][Full Text] [Related]
12. Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM.
Fritz M; Quinn CM; Wang M; Hou G; Lu X; Koharudin LMI; Struppe J; Case DA; Polenova T; Gronenborn AM
Phys Chem Chem Phys; 2018 Apr; 20(14):9543-9553. PubMed ID: 29577158
[TBL] [Abstract][Full Text] [Related]
13. Toward Closing the Gap: Quantum Mechanical Calculations and Experimentally Measured Chemical Shifts of a Microcrystalline Lectin.
Fritz M; Quinn CM; Wang M; Hou G; Lu X; Koharudin LMI; Polenova T; Gronenborn AM
J Phys Chem B; 2017 Apr; 121(15):3574-3585. PubMed ID: 28001418
[TBL] [Abstract][Full Text] [Related]
14. On achieving experimental accuracy from molecular dynamics simulations of flexible molecules: aqueous glycerol.
Yongye AB; Foley BL; Woods RJ
J Phys Chem A; 2008 Mar; 112(12):2634-9. PubMed ID: 18311953
[TBL] [Abstract][Full Text] [Related]
15. The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes.
Askerka M; Ho J; Batista ER; Gascón JA; Batista VS
Methods Enzymol; 2016; 577():443-81. PubMed ID: 27498648
[TBL] [Abstract][Full Text] [Related]
16. Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.
Huang M; Giese TJ; York DM
J Comput Chem; 2015 Jul; 36(18):1370-89. PubMed ID: 25943338
[TBL] [Abstract][Full Text] [Related]
17. Exploring Peptide⁻Solvent Interactions: A Computational Study.
Elghobashi-Meinhardt N
Molecules; 2018 Sep; 23(9):. PubMed ID: 30223458
[TBL] [Abstract][Full Text] [Related]
18. Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics.
Yi X; Zhang L; Friesner RA; McDermott A
J Phys Chem Lett; 2024 Feb; 15(8):2270-2278. PubMed ID: 38381862
[TBL] [Abstract][Full Text] [Related]
19. Structure determination of an amorphous drug through large-scale NMR predictions.
Cordova M; Balodis M; Hofstetter A; Paruzzo F; Nilsson Lill SO; Eriksson ESE; Berruyer P; Simões de Almeida B; Quayle MJ; Norberg ST; Svensk Ankarberg A; Schantz S; Emsley L
Nat Commun; 2021 May; 12(1):2964. PubMed ID: 34016980
[TBL] [Abstract][Full Text] [Related]
20. Errors in the calculation of (27)Al nuclear magnetic resonance chemical shifts.
Wang X; Wang C; Zhao H
Int J Mol Sci; 2012 Nov; 13(11):15420-46. PubMed ID: 23203134
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
