LeBard DN - Search Results

1

Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories.

Zhang S, Thompson JP, Xia J, Bogetti AT, York F, Skillman AG, Chong LT, LeBard DN. Zhang S, et al. Among authors: lebard dn. J Chem Inf Model. 2022 Apr 25;62(8):1891-1904. doi: 10.1021/acs.jcim.1c01540. Epub 2022 Apr 14. J Chem Inf Model. 2022. PMID: 35421313 Free PMC article.

2

WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications.

Russo JD, Zhang S, Leung JMG, Bogetti AT, Thompson JP, DeGrave AJ, Torrillo PA, Pratt AJ, Wong KF, Xia J, Copperman J, Adelman JL, Zwier MC, LeBard DN, Zuckerman DM, Chong LT. Russo JD, et al. Among authors: lebard dn. J Chem Theory Comput. 2022 Feb 8;18(2):638-649. doi: 10.1021/acs.jctc.1c01154. Epub 2022 Jan 19. J Chem Theory Comput. 2022. PMID: 35043623 Free PMC article.

3

A Suite of Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v2.0].

Bogetti AT, Leung JMG, Russo JD, Zhang S, Thompson JP, Saglam AS, Ray D, Mostofian B, Pratt AJ, Abraham RC, Harrison PO, Dudek M, Torrillo PA, DeGrave AJ, Adhikari U, Faeder JR, Andricioaei I, Adelman JL, Zwier MC, LeBard DN, Zuckerman DM, Chong LT. Bogetti AT, et al. Among authors: lebard dn. Living J Comput Mol Sci. 2023;5(1):1655. doi: 10.33011/livecoms.5.1.1655. Living J Comput Mol Sci. 2023. PMID: 37200895 Free PMC article.

4

Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery.

Wang L, Deng Y, Wu Y, Kim B, LeBard DN, Wandschneider D, Beachy M, Friesner RA, Abel R. Wang L, et al. Among authors: lebard dn. J Chem Theory Comput. 2017 Jan 10;13(1):42-54. doi: 10.1021/acs.jctc.6b00991. Epub 2016 Dec 9. J Chem Theory Comput. 2017. PMID: 27933808

5

Exploring volatile general anesthetic binding to a closed membrane-bound bacterial voltage-gated sodium channel via computation.

Raju SG, Barber AF, LeBard DN, Klein ML, Carnevale V. Raju SG, et al. Among authors: lebard dn. PLoS Comput Biol. 2013;9(6):e1003090. doi: 10.1371/journal.pcbi.1003090. Epub 2013 Jun 13. PLoS Comput Biol. 2013. PMID: 23785267 Free PMC article.

6

Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics.

Levine BG, LeBard DN, DeVane R, Shinoda W, Kohlmeyer A, Klein ML. Levine BG, et al. Among authors: lebard dn. J Chem Theory Comput. 2011 Dec 13;7(12):4135-45. doi: 10.1021/ct2005193. Epub 2011 Nov 22. J Chem Theory Comput. 2011. PMID: 26598358

7

General anesthetics predicted to block the GLIC pore with micromolar affinity.

LeBard DN, Hénin J, Eckenhoff RG, Klein ML, Brannigan G. LeBard DN, et al. PLoS Comput Biol. 2012 May;8(5):e1002532. doi: 10.1371/journal.pcbi.1002532. Epub 2012 May 31. PLoS Comput Biol. 2012. PMID: 22693438 Free PMC article.

8

TCR triggering by pMHC ligands tethered on surfaces via poly(ethylene glycol) depends on polymer length.

Ma Z, LeBard DN, Loverde SM, Sharp KA, Klein ML, Discher DE, Finkel TH. Ma Z, et al. Among authors: lebard dn. PLoS One. 2014 Nov 10;9(11):e112292. doi: 10.1371/journal.pone.0112292. eCollection 2014. PLoS One. 2014. PMID: 25383949 Free PMC article.

9

Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain.

Brannigan G, LeBard DN, Hénin J, Eckenhoff RG, Klein ML. Brannigan G, et al. Among authors: lebard dn. Proc Natl Acad Sci U S A. 2010 Aug 10;107(32):14122-7. doi: 10.1073/pnas.1008534107. Epub 2010 Jul 26. Proc Natl Acad Sci U S A. 2010. PMID: 20660787 Free PMC article.

10

Surfactant concentration effects on micellar properties.

Jusufi A, LeBard DN, Levine BG, Klein ML. Jusufi A, et al. Among authors: lebard dn. J Phys Chem B. 2012 Jan 26;116(3):987-91. doi: 10.1021/jp2102989. Epub 2012 Jan 13. J Phys Chem B. 2012. PMID: 22176156

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