175 related articles for article (PubMed ID: 37312680)
1. Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters.
Madin OC; Shirts MR
Digit Discov; 2023 Jun; 2(3):828-847. PubMed ID: 37312680
[TBL] [Abstract][Full Text] [Related]
2. Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.
Boothroyd S; Behara PK; Madin OC; Hahn DF; Jang H; Gapsys V; Wagner JR; Horton JT; Dotson DL; Thompson MW; Maat J; Gokey T; Wang LP; Cole DJ; Gilson MK; Chodera JD; Bayly CI; Shirts MR; Mobley DL
J Chem Theory Comput; 2023 Jun; 19(11):3251-3275. PubMed ID: 37167319
[TBL] [Abstract][Full Text] [Related]
3. Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field.
Chatterjee P; Sengul MY; Kumar A; MacKerell AD
J Chem Theory Comput; 2022 Apr; 18(4):2388-2407. PubMed ID: 35362975
[TBL] [Abstract][Full Text] [Related]
4. Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation.
Boothroyd S; Wang LP; Mobley DL; Chodera JD; Shirts MR
J Chem Theory Comput; 2022 Jun; 18(6):3566-3576. PubMed ID: 35507313
[TBL] [Abstract][Full Text] [Related]
5. Data-driven analysis of the number of Lennard-Jones types needed in a force field.
Schauperl M; Kantonen S; Wang LP; Gilson MK
Commun Chem; 2020; 3(1):. PubMed ID: 34295996
[TBL] [Abstract][Full Text] [Related]
6. Materials science optimization benchmark dataset for multi-objective, multi-fidelity optimization of hard-sphere packing simulations.
Baird SG; Issa R; Sparks TD
Data Brief; 2023 Oct; 50():109487. PubMed ID: 37655231
[TBL] [Abstract][Full Text] [Related]
7. Efficient Surrogate Modeling and Design Optimization of Compact Integrated On-Chip Inductors Based on Multi-Fidelity EM Simulation Models.
Kurgan P
Micromachines (Basel); 2021 Oct; 12(11):. PubMed ID: 34832753
[TBL] [Abstract][Full Text] [Related]
8. Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties.
Boothroyd S; Madin OC; Mobley DL; Wang LP; Chodera JD; Shirts MR
J Chem Theory Comput; 2022 Jun; 18(6):3577-3592. PubMed ID: 35533269
[TBL] [Abstract][Full Text] [Related]
9. Efficient Parameter Estimation of Generalizable Coarse-Grained Protein Force Fields Using Contrastive Divergence: A Maximum Likelihood Approach.
Várnai C; Burkoff NS; Wild DL
J Chem Theory Comput; 2013 Dec; 9(12):5718-5733. PubMed ID: 24683370
[TBL] [Abstract][Full Text] [Related]
10. Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field.
Rupakheti CR; MacKerell AD; Roux B
J Chem Theory Comput; 2021 Nov; 17(11):7085-7095. PubMed ID: 34609863
[TBL] [Abstract][Full Text] [Related]
11. Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model.
Li P; Song LF; Merz KM
J Chem Theory Comput; 2015 Apr; 11(4):1645-57. PubMed ID: 26574374
[TBL] [Abstract][Full Text] [Related]
12. JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields.
Kaymak MC; Rahnamoun A; O'Hearn KA; van Duin ACT; Merz KM; Aktulga HM
J Chem Theory Comput; 2022 Sep; 18(9):5181-5194. PubMed ID: 35978524
[TBL] [Abstract][Full Text] [Related]
13. On nature-inspired design optimization of antenna structures using variable-resolution EM models.
Koziel S; Pietrenko-Dabrowska A
Sci Rep; 2023 May; 13(1):8373. PubMed ID: 37225863
[TBL] [Abstract][Full Text] [Related]
14. A dynamic lattice searching method for fast optimization of Lennard-Jones clusters.
Shao X; Cheng L; Cai W
J Comput Chem; 2004 Nov; 25(14):1693-8. PubMed ID: 15362126
[TBL] [Abstract][Full Text] [Related]
15. Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion-Water Pair Potentials Based on Ab Initio Molecular Dynamics Data.
Bernhardt MP; Nagata Y; van der Vegt NFA
J Phys Chem Lett; 2022 Apr; 13(16):3712-3717. PubMed ID: 35439420
[TBL] [Abstract][Full Text] [Related]
16. Force fields for divalent cations based on single-ion and ion-pair properties.
Mamatkulov S; Fyta M; Netz RR
J Chem Phys; 2013 Jan; 138(2):024505. PubMed ID: 23320702
[TBL] [Abstract][Full Text] [Related]
17. Transferability of a coarse-grained atactic polystyrene model: the non-bonded potential effect.
Xiao Q; Guo H
Phys Chem Chem Phys; 2016 Nov; 18(43):29808-29824. PubMed ID: 27757454
[TBL] [Abstract][Full Text] [Related]
18. PHAHST Potential: Modeling Sorption in a Dispersion-Dominated Environment.
Ritter L; Tudor B; Hogan A; Pham T; Space B
J Chem Theory Comput; 2024 Jun; ():. PubMed ID: 38889276
[TBL] [Abstract][Full Text] [Related]
19. Rational design of ion force fields based on thermodynamic solvation properties.
Horinek D; Mamatkulov SI; Netz RR
J Chem Phys; 2009 Mar; 130(12):124507. PubMed ID: 19334851
[TBL] [Abstract][Full Text] [Related]
20. Fast EM-driven nature-inspired optimization of antenna input characteristics using response features and variable-resolution simulation models.
Koziel S; Pietrenko-Dabrowska A
Sci Rep; 2024 May; 14(1):10081. PubMed ID: 38698032
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
