Results 101 to 110 of about 633,406 (289)

Convergence and equilibrium in molecular dynamics simulations

Communications Chemistry
Molecular dynamics is a powerful tool that has been long used for the simulation of biomolecules. It complements experiments, by providing detailed information about individual atomic motions.
Franco Ormeño, Ignacio J. General
doaj   +1 more source

Crystal nucleation of colloidal hard dumbbells

, 2010
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate the nucleation
Dijkstra, Marjolein, Ni, Ran
core   +2 more sources

Copper Nanocrystallization in Anodic Oxide Films of Ti–Cu‐Based Bulk Metallic Glass and Its Effect on the Corrosion Resistance and Cytocompatibility

Advanced Engineering Materials, EarlyView.
Viktoriia Shtefan, Thorgund Nemec, Ute Hempel, Annett Gebert and coworkers demonstrate that anodic treatment of Ti–Cu‐based metallic glass in a nontoxic pyrophosphate electrolyte forms a protective bilayered Ti/Zr‐oxide film enriched with Cu nanocrystals.
Viktoriia Shtefan, Nora Fernández Navas, Thorgund Nemec, Ivan Kaban, Ute Hempel, Andrea Voss, Volker Hoffmann, Darius Pohl, Annett Gebert   +8 more
wiley   +1 more source

Interaction of the lysozyme with anticoagulant drug warfarin: Spectroscopic and computational analyses

Heliyon
Warfarin is a cardiovascular drug, used to treat or inhibit the coagulation of the blood. In this paper, we have studied the interaction of lysozyme with warfarin using several experimental (fluorescence, UV–visible and circular dichroism spectroscopies)
Mohd Sajid Ali, Hamad A. Al-Lohedan, Rittik Bhati, Jayaraman Muthukumaran   +3 more
doaj   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations

Frontiers in Chemistry, 2019
The inactive conformations of glucagon receptor (GCGR) are widely reported by crystal structures that support the precision structure for drug discovery of type 2 diabetes.
Qifeng Bai, Shuoyan Tan, Horacio Pérez-Sánchez, Haixia Feng, Liya Feng, HuanXiang Liu, Xiaojun Yao   +6 more
doaj   +1 more source

Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

, 2017
We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package.
Korol, Andrei V., Solov'yov, Andrey V., Verkhovtsev, Alexey   +2 more
core   +1 more source

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations

, 2014
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g.
Kritikos, Georgios, Theodorou, Doros N., Vogiatzis, Georgios G.   +2 more
core   +2 more sources

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source