Sharma, Sumit Singh, Himanshu Ko, Xueying
Published in
The Journal of Physical Chemistry B
Surfactant molecules are known to adsorb onto polar surfaces in different morphologies. The ability to predict the adsorption morphologies is important for tuning interfacial properties via surfactant adsorption. Linear surfactant molecules may adsorb in a stripe-like configuration (stripes) with their molecular axes parallel to the surface and to ...
Campos, Sara R. R. Iranzo, Olga Baptista, António M. Sara Campos
Published in
The Journal of Physical Chemistry B
Doron, Dvir Stojković, Vanja Lokesh Gakhar Vardi-Kilshtain, Alexandra Kohen, Amnon Major, Dan Thomas
Published in
The Journal of Physical Chemistry B
This study employs hybrid quantum mechanics-molecular mechanics (QM/MM) simulations to investigate the effect of mutations of the active-site residue I14 of E. coli dihydrofolate reductase (DHFR) on the hydride transfer. Recent kinetic measurements of the I14X mutants (X = V, A, and G) indicated slower hydride transfer rates and increasingly temper...
Fortenberry, Ryan C Xinchuan Huang Mccarthy, Michael C Crawford, Daniel Lee, Timothy J
Published in
The Journal of Physical Chemistry B
Highly accurate, coupled-cluster-based quartic force fields (QFFs) have been employed recently to provide spectroscopic reference for a myriad of molecules. Here, we are extending the same approach to provide vibrational and rotational spectroscopic reference data for the sulfur analogues of HOCO, HSCO, and HOCS, in both the cis and trans conformat...
Hernández, Belén Coïc, Yves-Marie Kruglik, Sergei G Carelli, Claude Cohen, Régis Ghomi, Mahmoud
Published in
The Journal of Physical Chemistry B
Octreotide, a potent somatostatin (SST) analogue, is used as an antiproliferative drug in numerous endocrine tumors. Previous NMR investigations, basically performed in DMSO, had evidenced a type-II' β-turn structure for this cyclic peptide. However, apart a few incomplete studies by circular dichroism, a systematic analysis of the structural behav...
Deng, Zhao Lulevich, Valentin Liu, Fu-tong Liu, Gang-yu
Published in
The journal of physical chemistry. B
This article addresses the question of what information and new insights atomic force microscopy (AFM) provides that are of importance and relevance to cellular biophysical chemistry research. Three enabling aspects of AFM are discussed: (a) visualization of membrane structural features with nanometer resolution, such as microvilli, ridges, porosom...
Langelaan, David N Rainey, Jan K
Published in
The journal of physical chemistry. B
Apelin is the peptidic ligand for the G-protein-coupled receptor APJ. The apelin-APJ system is important in cardiovascular regulation, fluid homeostasis, and angiogenesis, among other roles. In this study, we investigate interactions between apelin and membrane-mimetic micelles of the detergents sodium dodecyl sulfate (SDS), dodecylphosphocholine (...
D, Zanuy A, Flores-Ortega Ai, Jiménez Mi, Calaza C, Cativiela R, Nussinov E, Ruoslahti C, Alemán
Published in
The Journal of Physical Chemistry B
A new amino acid has been designed as a replacement for arginine (Arg, R) to protect the tumor-homing pentapeptide CREKA (Cys-Arg-Glu-Lys-Ala) from proteases. This amino acid, denoted (Pro)hArg, is characterized by a proline skeleton bearing a specifically oriented guanidinium side chain. This residue combines the ability of Pro to induce turn-like...
Meng, Suci Ma, Jing
Published in
The Journal of Physical Chemistry B
The dependence of excitation energies of the solvatochromic dye, 5-dimethylamino-5'-nitro-2,2'-bithiophene (Me(2)N-2T-NO(2)) on the solvent polarity is demonstrated by time-dependent density functional theory (TD-DFT) calculations in combination with molecular dynamics (MD) simulations. Three kinds of solvation models, namely, the continuum dielect...
Garrido, Leoncio López-Gonzalez, Mar Saiz, Enrique Riande, Evaristo
Published in
The Journal of Physical Chemistry B
Gas transport of carbon dioxide in poly[bisphenol A carbonate-co-4,4'-(3,3,5-trimethylcyclohexylidene)diphenol carbonate] films over a wide range of pressure is described. The interpretation of the experimental results in terms of the dual mode model allowed the evaluation of the parameters of the model that govern the gas permeation process. The v...
