Results 51 to 60 of about 2,313,045 (347)

Implementing Optogenetic Modulation in Mechanotransduction

Physical Review X, 2020
Molecular optogenetic switch systems are extensively employed as a powerful tool to spatially and temporally modulate a variety of signal transduction processes in cells.
Miao Yu, Shimin Le, Samuel Barnett, Zhenhuan Guo, Xueying Zhong, Pakorn Kanchanawong, Jie Yan   +6 more
doaj   +1 more source

On the zwitterionic nature of gas-phase peptides and protein ions. [PDF]

PLoS Computational Biology, 2010
Determining the total number of charged residues corresponding to a given value of net charge for peptides and proteins in gas phase is crucial for the interpretation of mass-spectrometry data, yet it is far from being understood.
Roberto Marchese, Rita Grandori, Paolo Carloni, Simone Raugei   +3 more
doaj   +1 more source

Performance evaluation of flexible macrocycle docking in AutoDock

QRB Discovery, 2022
Macrocycles represent an important class of ligands, both in natural products and designed drugs. In drug design, macrocyclizations can impart specific ligand conformations and contribute to passive permeation by encouraging intramolecular H-bonds ...
Matthew Holcomb, Diogo Santos-Martins, Andreas F. Tillack, Stefano Forli   +3 more
doaj   +1 more source

Role of the central cations in the mechanical unfolding of DNA and RNA G-quadruplexes. [PDF]

, 2015
Cations are known to mediate diverse interactions in nucleic acids duplexes but they are critical in the arrangement of four-stranded structures. Here, we use all-atom molecular dynamics simulations with explicit solvent to analyse the mechanical ...
Arias-Gonzalez, JR, Bergues-Pupo, AE, Falo, F, Fiasconaro, A, Morón, MC   +4 more
core   +6 more sources

Predicting molecular properties of α‐synuclein using force fields for intrinsically disordered proteins

Proteins: Structure, Function, and Bioinformatics, 2022
Independent force field validation is an essential practice to keep track of developments and for performing meaningful Molecular Dynamics simulations.
Kasper B Pedersen, J. C. Flores-Canales, B. Schiøtt   +2 more
semanticscholar   +1 more source

Pauli's Principle in Probe Microscopy [PDF]

, 2014
Exceptionally clear images of intramolecular structure can be attained in dynamic force microscopy through the combination of a passivated tip apex and operation in what has become known as the "Pauli exclusion regime" of the tip-sample interaction.
A Riss, A Sweetman, AJ Weymouth, C Weiss, C Weiss, CW Wilson, CW Wilson, CW Wilson, D Dieks, D Dieks, DG Oteyza de, E Fermi, EH Lieb, EH Lieb, EH Lieb, EJ Baerends, F Mohn, F Wilczek, FJ Giessibl, G Beylkin, G Kichin, J Welker, J Zhang, JC Slater, JC Slater, JE Sader, JE Sader, JW Rohlf, L Gross, L Gross, L Kantorovich, M Fleischhauer, M Massimi, MAM Versteegh, MV Berry, N Moll, N Pavlicek, NS Ginsberg, PAM Dirac, R Pawlak, R Temirov, RP Feynman, W Pauli, W Pauli, WJ Mullin, WM De Muynck, Y Omar, Z Sun   +47 more
core   +2 more sources

Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

Condensed Matter Physics, 2021
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model.
V. Ravnik, B. Hribar-Lee, O. Pizio, M. Lukšič   +3 more
doaj   +1 more source

Control of oxidation and spin state in a single-molecule junction [PDF]

, 2018
The oxidation and spin state of a metal–organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe porphyrin molecule in the force field of the ...
Braun, Lukas, Ehlert, Christopher, Franke, Katharina J., Hatter, Nino, Heinrich, Benjamin W., Lotze, Christian, Saalfrank, Peter   +6 more
core   +3 more sources

Isolation of Cellulose Nanofibers: Effect of Biotreatment on Hydrogen Bonding Network in Wood Fibers

International Journal of Polymer Science, 2011
The use of cellulose nanofibres as high-strength reinforcement in nano-biocomposites is very enthusiastically being explored due to their biodegradability, renewability, and high specific strength properties. Cellulose, through a regular network of inter-
Sreekumar Janardhnan, Mohini Sain
doaj   +1 more source

Hydrogen Intramolecular Stretch Redshift in the Electrostatic Environment of Type II Clathrate Hydrates from Schrödinger Equation Treatment

Applied Sciences, 2020
The one-dimensional Schrödinger equation, applied to the H2 intramolecular stretch coordinate in singly to quadruply occupied large cages in extended Type II (sII) hydrogen clathrate hydrate, was solved numerically herein via potential-energy scans from ...
Christian J. Burnham, Zdenek Futera, Zlatko Bacic, Niall J. English   +3 more
doaj   +1 more source