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Items: 15

1.

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.

J Chem Theory Comput. 2017 Jan 10;13(1):42-54. doi: 10.1021/acs.jctc.6b00991. Epub 2016 Dec 9.

PMID:
27933808
2.

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.

PLoS One. 2014 Nov 10;9(11):e112292. doi: 10.1371/journal.pone.0112292. eCollection 2014.

3.

Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase.

Xiao S, Klein ML, LeBard DN, Levine BG, Liang H, MacDermaid CM, Alfonso-Prieto M.

J Phys Chem B. 2014 Jan 30;118(4):873-89. doi: 10.1021/jp408383g. Epub 2014 Jan 21.

PMID:
24404971
4.

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.

PLoS Comput Biol. 2013;9(6):e1003090. doi: 10.1371/journal.pcbi.1003090. Epub 2013 Jun 13.

5.

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

LeBard DN, Hénin J, Eckenhoff RG, Klein ML, Brannigan G.

PLoS Comput Biol. 2012 May;8(5):e1002532. doi: 10.1371/journal.pcbi.1002532. Epub 2012 May 31.

6.

Surfactant concentration effects on micellar properties.

Jusufi A, LeBard DN, Levine BG, Klein ML.

J Phys Chem B. 2012 Jan 26;116(3):987-91. doi: 10.1021/jp2102989. Epub 2012 Jan 13.

PMID:
22176156
7.

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

Levine BG, LeBard DN, DeVane R, Shinoda W, Kohlmeyer A, Klein ML.

J Chem Theory Comput. 2011 Dec 13;7(12):4135-45. doi: 10.1021/ct2005193. Epub 2011 Nov 22.

PMID:
26598358
8.

Protein-water electrostatics and principles of bioenergetics.

Lebard DN, Matyushov DV.

Phys Chem Chem Phys. 2010 Dec 21;12(47):15335-48. doi: 10.1039/c0cp01004a. Epub 2010 Oct 25.

PMID:
20972505
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.

Proc Natl Acad Sci U S A. 2010 Aug 10;107(32):14122-7. doi: 10.1073/pnas.1008534107. Epub 2010 Jul 26.

10.

Ferroelectric hydration shells around proteins: electrostatics of the protein-water interface.

LeBard DN, Matyushov DV.

J Phys Chem B. 2010 Jul 22;114(28):9246-58. doi: 10.1021/jp1006999.

PMID:
20578769
11.

Energetics of bacterial photosynthesis.

Lebard DN, Matyushov DV.

J Phys Chem B. 2009 Sep 10;113(36):12424-37. doi: 10.1021/jp904647m.

PMID:
19691308
12.

Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins.

Lebard DN, Matyushov DV.

Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Dec;78(6 Pt 1):061901. Epub 2008 Dec 1.

PMID:
19256862
13.

Energetics and kinetics of primary charge separation in bacterial photosynthesis.

LeBard DN, Kapko V, Matyushov DV.

J Phys Chem B. 2008 Aug 21;112(33):10322-42. doi: 10.1021/jp8016503. Epub 2008 Jul 18.

PMID:
18636767
14.

Redox entropy of plastocyanin: developing a microscopic view of mesoscopic polar solvation.

LeBard DN, Matyushov DV.

J Chem Phys. 2008 Apr 21;128(15):155106. doi: 10.1063/1.2904879.

PMID:
18433287
15.

Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin.

LeBard DN, Matyushov DV.

J Phys Chem B. 2008 Apr 24;112(16):5218-27. doi: 10.1021/jp709586e. Epub 2008 Mar 15.

PMID:
18341321

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