Zobrazeno 1 - 10
of 407
pro vyhledávání: '"Asthagiri D"'
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of different pairs of
Externí odkaz:
http://arxiv.org/abs/2306.03851
The intra-molecular $^1$H-NMR dipole-dipole relaxation of molecular fluids has traditionally been interpreted within the Bloembergen-Purcell-Pound (BPP) theory of NMR intra-molecular relaxation. The BPP theory draws upon Debye's theory for describing
Externí odkaz:
http://arxiv.org/abs/2006.06055
Autor:
Parambathu, Arjun Valiya, Singer, Philip M., Hirasaki, George J., Chapman, Walter G., Asthagiri, D.
The mechanism behind the NMR surface relaxation and the large $T_1$/$T_2$ ratio of light hydrocarbons confined in the nano-pores of kerogen remains poorly understood, and consequently has engendered much debate. Towards bringing a molecular-scale res
Externí odkaz:
http://arxiv.org/abs/2001.07310
Autor:
Asthagiri, D., Tomar, Dheeraj Singh
The free energies to evacuate the first hydration shell around a solute and a cavity defined by the first hydration shell depend on the system size. This observation interpreted within the quasichemical theory shows that both the hydrophilic and the
Externí odkaz:
http://arxiv.org/abs/1907.00238
Direct, all-atom calculations of the free energy of hydration of aqueous deca-alanine structures --- holistically including backbone and side-chain interactions together --- show that attractive interactions and the thermal expansion of the solvent e
Externí odkaz:
http://arxiv.org/abs/1812.06913
The translational-diffusion coefficient $D_T$ and the spin-rotation contribution to the $^1$H NMR relaxation time $T_{1J}$ for methane (CH$_4$) are investigated using MD (molecular dynamics) simulations, over a wide range of densities $\rho$ and temp
Externí odkaz:
http://arxiv.org/abs/1802.10191
We study the solvation free energy of two different conformations (helix and extended) of two different peptides (deca-alanine and deca-glycine) in two different solvents (water and aqueous guanidinium chloride, GdmCl). The free energies are obtained
Externí odkaz:
http://arxiv.org/abs/1801.04649
We derive an expression for the chemical potential of an associating solute in a solvent relative to the value in a reference fluid using the quasichemical organization of the potential distribution theorem. The fraction of times the solute is not as
Externí odkaz:
http://arxiv.org/abs/1707.09019
Experiments show that at 298~K and 1 atm pressure the transfer free energy, $\mu^{\rm ex}$, of water from its vapor to liquid normal alkanes $C_nH_{2n+2}$ ($n=5\ldots12$) is negative. Earlier it was found that with the united-atom TraPPe model for al
Externí odkaz:
http://arxiv.org/abs/1705.05352
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same
Externí odkaz:
http://arxiv.org/abs/1701.02839