Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Tyler, Luchko"'
Publikováno v:
Molecules, Vol 28, Iss 3, p 925 (2023)
Hydration free energies of small molecules are commonly used as benchmarks for solvation models. However, errors in predicting hydration free energies are partially due to the force fields used and not just the solvation model. To address this, we ha
Externí odkaz:
https://doaj.org/article/0d0841f4598a4c3bb53b4d1c0bd7c6a3
Publikováno v:
Biophysical Journal. 122:215-229
The ryanodine receptor type 2 (RyR2) is composed of four subunits that control calcium (Ca) release in cardiac cells. RyR2 serves primarily as a Ca sensor and can respond to rapid sub-millisecond pulses of Ca while remaining shut at resting concentra
Autor:
Crystal Nguyen, Takeshi Yamazaki, Andriy Kovalenko, David A Case, Michael K Gilson, Tom Kurtzman, Tyler Luchko
Publikováno v:
PLoS ONE, Vol 14, Iss 7, p e0219473 (2019)
Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodyn
Externí odkaz:
https://doaj.org/article/9764eb4a73724c5db0cf25ba57afe59d
Publikováno v:
The Journal of Physical Chemistry B. 125:10720-10735
Mutations in the cardiac ryanodine receptor type 2 (RyR2) have been linked to a variety of cardiac arrhythmias, such as catecholaminergic polymorphic ventricular tachycardia (CPVT). RyR2 is regulated by calmodulin (CaM), and mutations that disrupt th
Publikováno v:
Journal of computational chemistryREFERENCES. 43(18)
The 3D reference interaction site model (3D-RISM) of molecular solvation is a powerful tool for computing the equilibrium thermodynamics and density distributions of solvents, such as water and co-ions, around solute molecules. However, 3D-RISM solut
Publikováno v:
The Journal of chemical physics. 156(1)
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models applicable
Publikováno v:
The Journal of Physical Chemistry B. 124:3962-3972
Electron paramagnetic resonance (EPR) measurements of the rotational diffusion of small nitroxide probes have been demonstrated to be a powerful technique for experimentally investigating the properties of supercooled liquids, such as water. However,
Autor:
Takeshi Yamazaki, Tyler Luchko, Michael K. Gilson, Tom Kurtzman, Crystal N. Nguyen, Andriy Kovalenko, David A. Case
Publikováno v:
PLoS ONE
PLoS ONE, Vol 14, Iss 7, p e0219473 (2019)
PLoS ONE, Vol 14, Iss 7, p e0219473 (2019)
Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodyn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::076bfd6a1eaeb74659f862098e8d0fc4
https://nrc-publications.canada.ca/eng/view/object/?id=6a7d0ce4-910e-45b0-bbc9-ff0069ed0281
https://nrc-publications.canada.ca/eng/view/object/?id=6a7d0ce4-910e-45b0-bbc9-ff0069ed0281
Autor:
Tsogbayar Tsednee, Tyler Luchko
Publikováno v:
Physical review. E. 99(3-1)
The Ornstein-Zernike (OZ) integral equation theory is a powerful approach to simple liquids due to its low computational cost and the fact that, when combined with an appropriate closure equation, the theory is thermodynamically complete. However, ap
Publikováno v:
Journal of Computer-Aided Molecular Design. 30:1115-1127
Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistica