Bayly CI[au] - Search Results

Year	Number of Results
1986	1
1999	1
2001	2
2002	1
2003	1
2004	3
2005	3
2006	3
2007	6
2008	4
2009	4
2010	1
2014	2
2015	2
2018	2
2019	3
2020	2
2021	1
2022	0

1

Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.

Qiu Y, Smith DGA, Boothroyd S, Jang H, Hahn DF, Wagner J, Bannan CC, Gokey T, Lim VT, Stern CD, Rizzi A, Tjanaka B, Tresadern G, Lucas X, Shirts MR, Gilson MK, Chodera JD, Bayly CI, Mobley DL, Wang LP. Qiu Y, et al. Among authors: bayly ci. J Chem Theory Comput. 2021 Oct 12;17(10):6262-6280. doi: 10.1021/acs.jctc.1c00571. Epub 2021 Sep 22. J Chem Theory Comput. 2021. PMID: 34551262

2

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations.

Wall ME, Calabró G, Bayly CI, Mobley DL, Warren GL. Wall ME, et al. Among authors: bayly ci. J Am Chem Soc. 2019 Mar 20;141(11):4711-4720. doi: 10.1021/jacs.8b13613. Epub 2019 Mar 11. J Am Chem Soc. 2019. PMID: 30834751 Free PMC article.

3

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2).

Schauperl M, Nerenberg PS, Jang H, Wang LP, Bayly CI, Mobley DL, Gilson MK. Schauperl M, et al. Among authors: bayly ci. Commun Chem. 2020;3:44. doi: 10.1038/s42004-020-0291-4. Epub 2020 Apr 3. Commun Chem. 2020. PMID: 34136662 Free PMC article.

4

Toward Learned Chemical Perception of Force Field Typing Rules.

Zanette C, Bannan CC, Bayly CI, Fass J, Gilson MK, Shirts MR, Chodera JD, Mobley DL. Zanette C, et al. Among authors: bayly ci. J Chem Theory Comput. 2019 Jan 8;15(1):402-423. doi: 10.1021/acs.jctc.8b00821. Epub 2018 Dec 24. J Chem Theory Comput. 2019. PMID: 30512951 Free PMC article.

5

Benchmark assessment of molecular geometries and energies from small molecule force fields.

Lim VT, Hahn DF, Tresadern G, Bayly CI, Mobley DL. Lim VT, et al. Among authors: bayly ci. F1000Res. 2020 Dec 3;9:Chem Inf Sci-1390. doi: 10.12688/f1000research.27141.1. eCollection 2020. F1000Res. 2020. PMID: 33604023 Free PMC article.

6

Escaping Atom Types in Force Fields Using Direct Chemical Perception.

Mobley DL, Bannan CC, Rizzi A, Bayly CI, Chodera JD, Lim VT, Lim NM, Beauchamp KA, Slochower DR, Shirts MR, Gilson MK, Eastman PK. Mobley DL, et al. Among authors: bayly ci. J Chem Theory Comput. 2018 Nov 13;14(11):6076-6092. doi: 10.1021/acs.jctc.8b00640. Epub 2018 Oct 30. J Chem Theory Comput. 2018. PMID: 30351006 Free PMC article.

7

Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid.

Lim VT, Bayly CI, Fusti-Molnar L, Mobley DL. Lim VT, et al. Among authors: bayly ci. J Chem Inf Model. 2019 May 28;59(5):1957-1964. doi: 10.1021/acs.jcim.8b00835. Epub 2019 Feb 21. J Chem Inf Model. 2019. PMID: 30742770 Free PMC article.

8

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

Ellingson BA, Geballe MT, Wlodek S, Bayly CI, Skillman AG, Nicholls A. Ellingson BA, et al. Among authors: bayly ci. J Comput Aided Mol Des. 2014 Mar;28(3):289-98. doi: 10.1007/s10822-014-9720-8. Epub 2014 Mar 16. J Comput Aided Mol Des. 2014. PMID: 24633516 Free PMC article.

9

Accurate Molecular Polarizabilities Based on Continuum Electrostatics.

Truchon JF, Nicholls A, Iftimie RI, Roux B, Bayly CI. Truchon JF, et al. Among authors: bayly ci. J Chem Theory Comput. 2008 Sep 9;4(9):1480-1493. doi: 10.1021/ct800123c. J Chem Theory Comput. 2008. PMID: 23646034 Free PMC article.

10

Nicotinyl aspartyl ketones as inhibitors of caspase-3.

Isabel E, Black WC, Bayly CI, Grimm EL, Janes MK, McKay DJ, Nicholson DW, Rasper DM, Renaud J, Roy S, Tam J, Thornberry NA, Vaillancourt JP, Xanthoudakis S, Zamboni R. Isabel E, et al. Among authors: bayly ci. Bioorg Med Chem Lett. 2003 Jul 7;13(13):2137-40. doi: 10.1016/s0960-894x(03)00390-1. Bioorg Med Chem Lett. 2003. PMID: 12798321

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