Results 31 to 40 of about 755,747 (299)

The Joint Solvation Interaction

Entropy
The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI).
Ali Hassanali, Colin K. Egan
doaj   +1 more source

Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'

eLife, 2019
We recently reported that molecular dynamics simulations for hemoglobin require a surprisingly large box size to stabilize the T(0) state relative to R(0), as observed in experiments (El Hage et al., 2018). Gapsys and de Groot have commented on this work
Krystel El Hage, Florent Hédin, Prashant K Gupta, Markus Meuwly, Martin Karplus   +4 more
doaj   +1 more source

Effect of Hydrophobic Chain Length in Amphiphilic Chitosan Conjugates on Intracellular Drug Delivery and Smart Drug Release of Redox-Responsive Micelle

Marine Drugs, 2023
Three redox-sensitive nanocarriers were rationally designed based on amphiphilic low molecular weight chitosan-cystamine-octylamine/dodecylamin/cetylamine (LC-Cys-OA, LC-Cys-DA, LC-Cys-CA) conjugates containing disulfide linkage for maximizing ...
Yuting Yuan, Wenqiang Tan, Yingqi Mi, Linqing Wang, Zhen Qi, Zhanyong Guo   +5 more
doaj   +1 more source

Consistent treatment of hydrophobicity in protein lattice models accounts for cold denaturation

, 2015
The hydrophobic effect stabilizes the native structure of proteins by minimizing the unfavourable interactions between hydrophobic residues and water through the formation of a hydrophobic core. Here we include the entropic and enthalpic contributions of
D. V. Schroeder, Daan Frenkel, E. V. Anslyn, Erik van Dijk, Patrick Varilly, Sanne Abeln, Tuomas P. J. Knowles   +6 more
core   +2 more sources

Microscopic mechanism for cold denaturation [PDF]

, 2007
We elucidate the mechanism of cold denaturation through constant-pressure simulations for a model of hydrophobic molecules in an explicit solvent. We find that the temperature dependence of the hydrophobic effect is the driving force/induces/facilitates ...
Ala-Nissila, Tapio, Dias, Cristiano L., Grant, Martin, Karttunen, Mikko, Vattulainen, Ilpo   +4 more
core   +4 more sources

Uncovering dehydration in cytochrome c refolding from urea- and guanidine hydrochloride-denatured unfolded state by high pressure spectroscopy

Biophysics and Physicobiology, 2019
To investigate the dehydration associated with protein folding, the partial molar volume changes for protein unfolding (ΔVu) in cytochrome c (Cyt c) were determined using high pressure absorption spectroscopy.
Shohei Konno, Kentaro Doi, Koichiro Ishimori   +2 more
doaj   +1 more source

Four Challenges for Better Biocatalysts

Fermentation, 2019
Biocatalysis (the use of biological molecules or materials to catalyse chemical reactions) has considerable potential. The use of biological molecules as catalysts enables new and more specific syntheses.
David J. Timson
doaj   +1 more source

Lattice Boltzmann simulations in microfluidics: probing the no-slip boundary condition in hydrophobic, rough, and surface nanobubble laden microchannels [PDF]

, 2009
In this contribution we review recent efforts on investigations of the effect of (apparent) boundary slip by utilizing lattice Boltzmann simulations.
A Al-Zoubi, A Jabbarzadeh, A Steinberger, AMJ Davis, C Cottin-Bizonne, C Cottin-Bizonne, C Cottin-Bizonne, C Kunert, C Kunert, C Kunert, C Neto, C Neto, C Pirat, CH Choi, Christian Kunert, CLMH Navier, DC Tretheway, DC Tretheway, E Lauga, E Lauga, F Varnik, F Varnik, G McHale, G Nagayama, GH Tang, H Huang, H Kusumaatmaja, H Kusumaatmaja, J Baudry, J Harting, J Horbach, J Hyväluoma, J Hyväluoma, J Koplik, J Zhang, Jari Hyväluoma, Jens Harting, JL Barrat, JT Cheng, L Bocquet, L Zhu, M Cieplak, M Knudsen, M Sbragaglia, M Sbragaglia, N Lecoq, NV Churaev, NV Priezjev, OI Vinogradova, OI Vinogradova, OI Vinogradova, OI Vinogradova, OJ Perot, P Gennes, P Tabeling, PA Thompson, PA Thompson, PL Bhatnagar, R Benzi, R Benzi, S Ansumali, S Chibbaro, S Richardson, S Succi, S Succi, V Sofonea, VSJ Craig, X Nie, X Shan, X Shan, XD Niu, Y Zhu, Z Guo   +72 more
core   +2 more sources

Comparison of Binding Affinities of Water-Soluble Calixarenes with the Organophosphorus Nerve Agent Soman (GD) and Commonly-Used Nerve Agent Simulants

Molecules, 2018
The formation of inclusion complexes of the water-soluble p-sulfonatocalix[n]arenes, where n = 4 or 6, with the Chemical Warfare Agent (CWA) GD, or Soman, and commonly used dialkyl methylphosphonate simulants has been studied by experimental solution NMR
Jayne A. Ede, Peter J. Cragg, Mark R. Sambrook   +2 more
doaj   +1 more source

Molecular theory of hydrophobic mismatch between lipids and peptides

, 2001
Effects of the mismatch between the hydrophobic length, d, of transmembrane alpha helices of integral proteins and the hydrophobic thickness, D_h, of the membranes they span are studied theoretically utilizing a microscopic model of lipids. In particular,
Daniel Duque, Froud R. J., Kirill Katsov, M. Schick, Xiao-jun Li   +4 more
core   +2 more sources