Zobrazeno 1 - 10
of 62
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::701956a0c8915faa5a67f419d95ce803
https://doi.org/10.1021/acs.jpcb.2c07124
https://doi.org/10.1021/acs.jpcb.2c07124
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c230b4498e863a39ee5fc500df81a57
https://doi.org/10.1021/acs.jctc.2c00168
https://doi.org/10.1021/acs.jctc.2c00168
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,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97cf5a766e29d10d5817c4670bcab379
https://doi.org/10.1021/acs.jctc.1c01271
https://doi.org/10.1021/acs.jctc.1c01271
Publikováno v:
Computational Biology and Chemistry. 104:107835
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a60d2924309520f06bdd161d50618c3
https://doi.org/10.1016/j.compbiolchem.2023.107835
https://doi.org/10.1016/j.compbiolchem.2023.107835
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a09ae3fc42015225f005261b6d18060
https://pubmed.ncbi.nlm.nih.gov/33517146
https://pubmed.ncbi.nlm.nih.gov/33517146
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60d810b49f9ce86f811bbdb099fb822e
https://pubmed.ncbi.nlm.nih.gov/32633286
https://pubmed.ncbi.nlm.nih.gov/32633286
Publikováno v:
Biophysical Journal. 121:321a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6162f542c5dce27704de99adda94a0d
https://doi.org/10.1016/j.bpj.2021.11.1149
https://doi.org/10.1016/j.bpj.2021.11.1149
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa438521d5b534a3eb05b6414469381c
https://doi.org/10.1002/jcc.25554
https://doi.org/10.1002/jcc.25554
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbed999b666fa0f6f464005d9084b0a9
https://pubmed.ncbi.nlm.nih.gov/31837692
https://pubmed.ncbi.nlm.nih.gov/31837692