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Results: 1 to 20 of 517

1.

Improved cryoEM-Guided Iterative Molecular Dynamics-Rosetta Protein Structure Refinement Protocol for High Precision Protein Structure Prediction.

Lindert S, McCammon JA.

J Chem Theory Comput. 2015 Mar 10;11(3):1337-1346. Epub 2015 Feb 5.

PMID:
25883538
2.

Allosteric effects of sodium ion binding on activation of the m3 muscarinic g-protein-coupled receptor.

Miao Y, Caliman AD, McCammon JA.

Biophys J. 2015 Apr 7;108(7):1796-806. doi: 10.1016/j.bpj.2015.03.003.

PMID:
25863070
3.

Erratum: "Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation" [J. Chem. Phys. 140, 174106 (2014)].

Kekenes-Huskey PM, Gillette AK, McCammon JA.

J Chem Phys. 2015 Mar 14;142(10):109902. doi: 10.1063/1.4914327. No abstract available.

PMID:
25770569
4.

LS-VISM: A software package for analysis of biomolecular solvation.

Zhou S, Cheng LT, Sun H, Che J, Dzubiella J, Li B, McCammon JA.

J Comput Chem. 2015 Mar 12. doi: 10.1002/jcc.23890. [Epub ahead of print]

PMID:
25766844
5.

Investigation of the conformational dynamics of the apo A2A adenosine receptor.

Caliman AD, Swift SE, Wang Y, Miao Y, McCammon JA.

Protein Sci. 2015 Mar 12. doi: 10.1002/pro.2681. [Epub ahead of print]

PMID:
25761901
6.

Membranes serve as allosteric activators of phospholipase A2, enabling it to extract, bind, and hydrolyze phospholipid substrates.

Mouchlis VD, Bucher D, McCammon JA, Dennis EA.

Proc Natl Acad Sci U S A. 2015 Feb 10;112(6):E516-25. doi: 10.1073/pnas.1424651112. Epub 2015 Jan 26.

PMID:
25624474
7.

Effects of HCM cTnI mutation R145G on troponin structure and modulation by PKA phosphorylation elucidated by molecular dynamics simulations.

Lindert S, Cheng Y, Kekenes-Huskey P, Regnier M, McCammon JA.

Biophys J. 2015 Jan 20;108(2):395-407. doi: 10.1016/j.bpj.2014.11.3461.

PMID:
25606687
8.

Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

Wang N, Zhou S, Kekenes-Huskey PM, Li B, McCammon JA.

J Phys Chem B. 2014 Dec 11. [Epub ahead of print]

PMID:
25426875
9.

Electrostatic channeling in P. falciparum DHFR-TS: Brownian dynamics and Smoluchowski modeling.

Metzger VT, Eun C, Kekenes-Huskey PM, Huber G, McCammon JA.

Biophys J. 2014 Nov 18;107(10):2394-402. doi: 10.1016/j.bpj.2014.09.039.

PMID:
25418308
10.

18F-RB390: innovative ligand for imaging the T877A androgen receptor mutant in prostate cancer via positron emission tomography (PET).

Bertolini R, Goepfert C, Andrieu T, Nichols S, Walter MA, Frey FJ, McCammon JA, Frey BM.

Prostate. 2015 Mar 1;75(4):348-59. doi: 10.1002/pros.22919. Epub 2014 Oct 30.

PMID:
25358634
11.

A Molecular Dynamics Investigation of Mycobacterium tuberculosis Prenyl Synthases: Conformational Flexibility and Implications for Computer-aided Drug Discovery.

Kim MO, Feng X, Feixas F, Zhu W, Lindert S, Bogue S, Sinko W, de Oliveira C, Rao G, Oldfield E, McCammon JA.

Chem Biol Drug Des. 2014 Oct 28. doi: 10.1111/cbdd.12463. [Epub ahead of print]

PMID:
25352216
12.

In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors.

Lindert S, Tallorin L, Nguyen QG, Burkart MD, McCammon JA.

J Comput Aided Mol Des. 2015 Jan;29(1):79-87. doi: 10.1007/s10822-014-9806-3. Epub 2014 Oct 25.

PMID:
25344312
13.

Computational studies of the effect of the S23D/S24D troponin I mutation on cardiac troponin structural dynamics.

Cheng Y, Lindert S, Kekenes-Huskey P, Rao VS, Solaro RJ, Rosevear PR, Amaro R, McCulloch AD, McCammon JA, Regnier M.

Biophys J. 2014 Oct 7;107(7):1675-85. doi: 10.1016/j.bpj.2014.08.008.

PMID:
25296321
14.

Celastrol inhibits Plasmodium falciparum enoyl-acyl carrier protein reductase.

Tallorin L, Durrant JD, Nguyen QG, McCammon JA, Burkart MD.

Bioorg Med Chem. 2014 Nov 1;22(21):6053-61. doi: 10.1016/j.bmc.2014.09.002. Epub 2014 Sep 15.

PMID:
25284249
15.

Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition.

Blachly PG, Sandala GM, Giammona DA, Liu T, Bashford D, McCammon JA, Noodleman L.

J Chem Theory Comput. 2014 Sep 9;10(9):3871-3884. Epub 2014 Aug 13.

PMID:
25221444
16.

PKA phosphorylation of cardiac troponin I modulates activation and relaxation kinetics of ventricular myofibrils.

Rao V, Cheng Y, Lindert S, Wang D, Oxenford L, McCulloch AD, McCammon JA, Regnier M.

Biophys J. 2014 Sep 2;107(5):1196-204. doi: 10.1016/j.bpj.2014.07.027.

PMID:
25185555
17.

Allosteric inhibition of Epac: computational modeling and experimental validation to identify allosteric sites and inhibitors.

Brown LM, Rogers KE, Aroonsakool N, McCammon JA, Insel PA.

J Biol Chem. 2014 Oct 17;289(42):29148-57. doi: 10.1074/jbc.M114.569319. Epub 2014 Sep 2.

PMID:
25183009
18.

Protocols utilizing constant pH molecular dynamics to compute pH-dependent binding free energies.

Kim MO, Blachly PG, Kaus JW, McCammon JA.

J Phys Chem B. 2015 Jan 22;119(3):861-72. doi: 10.1021/jp505777n. Epub 2014 Aug 25.

PMID:
25134690
19.

Trypsinogen activation as observed in accelerated molecular dynamics simulations.

Boechi L, Pierce L, Komives EA, McCammon JA.

Protein Sci. 2014 Nov;23(11):1550-8. doi: 10.1002/pro.2532. Epub 2014 Aug 23.

PMID:
25131668
20.

Exploring the influence of the protein environment on metal-binding pharmacophores.

Martin DP, Blachly PG, McCammon JA, Cohen SM.

J Med Chem. 2014 Aug 28;57(16):7126-35. doi: 10.1021/jm500984b. Epub 2014 Aug 19.

PMID:
25116076
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