Results 41 to 50 of about 153,560 (299)

Pressure dependence of solvation of non-polar solute in simple model of water

Condensed Matter Physics, 2021
We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations.
T. Urbic
doaj   +1 more source

Parameter optimization in differential geometry based solvation models

, 2015
Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically couple polar and ...
Wang, Bao, Wei, Guowei
core   +1 more source

Pediatric Oncology Nursing Competencies in Latin America and the Caribbean: A Scoping Review to Inform Practice, Education, and Research

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Nurses are central to cancer care for children and adolescents, yet no comprehensive synthesis has defined essential core competencies for pediatric oncology nursing (PON) practice internationally, particularly in Latin America and the Caribbean (LAC).
Luís Carlos Lopes‐Júnior, Edmara Bazoni Soares Maia, Soad Fuentes‐Alabí, Courtney E. Sullivan, Monnie Abraham, Mauricio Maza, Liliana Vásquez Ponce, Regina Aparecida Garcia Lima   +7 more
wiley   +1 more source

Uncovering the Interaction Nature of Solvation Shell for Transition‐Metal‐Based Aqueous Batteries

EcoEnergy
Transition‐metal‐based aqueous batteries, particularly iron and zinc‐based systems, have emerged as promising candidates for energy storage technologies.
Yuxi Song, Zecheng Nie, Shuangbin Zhang, Yuling Chen, Jingya Wang, Chao Liu, Bin Luo, Pengyu Dong   +7 more
doaj   +1 more source

ORGANOCATÁLISE ASSIMÉTRICA: EVOLUÇÃO E APLICAÇÕES COMPUTACIONAIS EM QUÍMICA ORGÂNICA SINTÉTICA [PDF]

Química Nova
ASYMMETRIC ORGANOCATALYSIS: EVOLUTION AND COMPUTATIONAL APPLICATIONS IN SYNTHETIC ORGANIC CHEMISTRY. The use of organic molecules to catalyze chemical reactions was an important milestone in the long history of synthetic organic chemistry.
Attilio Chiavegatti Neto, Giovanna S. Tâmega, Clarice A. D. Caiuby, Marco A. B. Ferreira   +3 more
doaj   +1 more source

Protein Surface Interactions—Theoretical and Experimental Studies

Frontiers in Molecular Biosciences, 2021
In this review, we briefly describe a theoretical discussion of protein folding, presenting the relative contribution of the hydrophobic effect versus the stabilization of proteins via direct surface forces that sometimes may be overlooked.
Fabio C. L. Almeida, Fabio C. L. Almeida, Karoline Sanches, Karoline Sanches, Karoline Sanches, Ramon Pinheiro-Aguiar, Ramon Pinheiro-Aguiar, Vitor S. Almeida, Vitor S. Almeida, Icaro P. Caruso, Icaro P. Caruso, Icaro P. Caruso   +11 more
doaj   +1 more source

Hydration of methanol in water. A DFT-based molecular dynamics study [PDF]

, 2000
We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water molecules remain ...
Baerends, Barnett, Becke, Benedict, Car, Curioni, Evert Jan Meijer, Ferrario, González, Guerra, Hohenberg, Hoover, Jorgensen, Kohn, Laaksonen, Lee, Meijer, Nosé, Nosé, Pálinkás, Schütz, Silvestrelli, Soper, Sprik, Tanaka, te Velde, Titus S. van Erp, Troullier   +27 more
core   +3 more sources

NRASQ61R Expression in Lymphatic Endothelial Cells Causes Enlarged Vessels, Hemorrhagic Chylous Effusions, and High Mortality in a Mouse Model of Kaposiform Lymphangiomatosis

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Kaposiform lymphangiomatosis (KLA) is an aggressive complex lymphatic anomaly. Patients exhibit malformed lymphatic vessels and often develop hemorrhagic effusions and elevated angiopoietin‐2 (Ang‐2) levels. A somatic NRAS p.Q61R (NRASQ61R) mutation has been associated with KLA.
C. Griffin McDaniel, Patricia Pastura, Joshua P. Scallan, Timothy D. Le Cras   +3 more
wiley   +1 more source

Distinct solvation patterns of OH− versus H3O+ charge defects at electrified gold/water interfaces govern their properties

Nature Communications
Understanding the solvation structures of OH− and H3O+ at metal interfaces is crucial for developing efficient electrochemical devices. In this paper, we present a detailed investigation of the solvation structures of OH− and H3O+ near gold electrodes ...
Chanbum Park, Soumya Ghosh, Harald Forbert, Dominik Marx   +3 more
doaj   +1 more source

$\mathcal {C}-$IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

, 2016
We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol.
de Oliveira, Tiago E., Junghans, Christoph, Kremer, Kurt, Mukherji, Debashish, Netz, Paulo A.   +4 more
core   +1 more source