Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Lara A. Patel"'
Autor:
Rachael A. Mansbach, Lara A. Patel, Natalya A. Watson, Jessica Z. Kubicek-Sutherland, S. Gnanakaran
Publikováno v:
The Journal of Physical Chemistry B. 127:1689-1703
Short, cysteine-rich peptides can exist in stable or metastable structural ensembles due to the number of possible patterns of formation of their disulfide bonds. One interesting subset of this peptide group is the coonotoxins, which are produced by
Autor:
Cesar A. López, Xiaohua Zhang, Fikret Aydin, Rebika Shrestha, Que N. Van, Christopher B. Stanley, Timothy S. Carpenter, Kien Nguyen, Lara A. Patel, De Chen, Violetta Burns, Nicolas W. Hengartner, Tyler J. E. Reddy, Harsh Bhatia, Francesco Di Natale, Timothy H. Tran, Albert H. Chan, Dhirendra K. Simanshu, Dwight V. Nissley, Frederick H. Streitz, Andrew G. Stephen, Thomas J. Turbyville, Felice C. Lightstone, Sandrasegaram Gnanakaran, Helgi I. Ingólfsson, Chris Neale
Publikováno v:
Journal of Chemical Theory and Computation. 18:5025-5045
The appeal of multiscale modeling approaches is predicated on the promise of combinatorial synergy. However, this promise can only be realized when distinct scales are combined with reciprocal consistency. Here, we consider multiscale molecular dynam
Publikováno v:
Journal of Chemical Theory and Computation. 18:5006-5024
Computer-aided drug design offers the potential to dramatically reduce the cost and effort required for drug discovery. While screening-based methods are valuable in the early stages of hit identification, they are frequently succeeded by iterative,
Publikováno v:
Computational Biology and Chemistry. 104:107835
Autor:
Lara A. Patel, James T. Kindt
Publikováno v:
Journal of Computational Chemistry. 40:135-147
The partition-enabled analysis of cluster histograms (PEACH) method is used to calculate the free energy surface of NaCl aggregation using cluster statistics from MD simulations of small systems (40-90 ions plus solvent) in four solvents. In all case
Publikováno v:
Biophysical Journal. 121:321a
Publikováno v:
Computational biology and chemistry. 91
RIT1 is a member of the Ras superfamily of small GTPases involved in regulation of cellular signaling. Mutations to RIT1 are involved in cancer and developmental disorders. Like many Ras subfamily members, RIT1 is localized to the plasma membrane. Ho
Autor:
Alp T. Findikoglu, Lara A. Patel, Katie A. Maerzke, Tae Jun Yoon, Matthew J. Vigil, Robert P. Currier, Taeho Ju
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(28)
Molecular dynamics (MD) simulations to understand the thermodynamic, dynamic, and structural changes in supercritical water across the Frenkel line and the melting line have been performed. The two-phase thermodynamic model [J. Phys. Chem. B, 2010, 1
Autor:
Lara A. Patel, Katie A. Maerzke, Robert P. Currier, Matthew J. Vigil, Alp T. Findikoglu, Tae Jun Yoon
Publikováno v:
The Journal of chemical physics. 151(22)
We have performed classical molecular dynamics (MD) simulations of aqueous sodium chloride (NaCl) solutions from 298 to 674 K at 200 bars to understand the influence of ion pairing and ion self-diffusion on electrical conductivity in high-temperature