scholarly journals Theoretical studies of zirconium and carbon clusters with molecular dynamics simulations

1993 ◽  
Author(s):  
Bulin Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Carbon Clusters ◽  
Theoretical Studies ◽  
Dynamics Simulations

Theoretical studies on FGFR isoform selectivity of FGFR1/FGFR4 inhibitors by molecular dynamics simulations and free energy calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3649-3659 ◽  
Author(s):  
Weitao Fu ◽  
Lingfeng Chen ◽  
Zhe Wang ◽  
Yanting Kang ◽  
Chao Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Theoretical Studies ◽  
Energy Calculations ◽  
Isoform Selectivity ◽  
Dynamics Simulations

Revealing the FGFR isoform selectivity of FGFR1/FGFR4 inhibitorsviamolecular dynamics simulations.

Molecular Dynamics Simulations of Diamond and Carbon Clusters

1993 ◽  
Vol 316 ◽  
Author(s):  
Bernard A. Pailthorpe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Film Growth ◽  
Local Density ◽  
3D Structure ◽  
Three Dimensional ◽  
Carbon Clusters ◽  
Energy Structure ◽  
Dynamics Simulations

ABSTRACTThe synthesis of amorphous diamond thin films has been studied previously by classical molecular dynamics computer simulations utilising Stillinger Weber potentials, reparameterised to describe bonding in carbon. The simulations provided insight into the surface processes occuring during thin film growth and showed the role of stress and an energy window in promoting amorphous diamond formation from carbon ion beams. However, more realistic simulations require a full treatment of quantum effects to describe adequately chemical bonding and electronic properties. Local Density Functional theories and the Car-Parrinello molecular dynamics algorithm have proved to be successful and offer a route to first-principles materials design. We are using these techniques to investigate bonding and structure in small carbon clusters and to study doping of diamond required to fabricate electronic devices. Results are presented for a novel, three dimensional, neutral carbon-11 cluster which was studied by ab initio molecular dynamics simulations confirming that, while the 3D structure is stable, the ring is the lower energy structure. However, the 3D structure deforms rapidly to a more open structure of the same topology which is dynamically stable during simulated annealing up to 2000K. Higher quality calculations indicate that new, lower symmetry bonding arrangements form also. Attempts to enclose lithium or boron atoms within the Cl 1 cage caused heating and ultimate rupture into smaller fragments.

Atomistic investigation on the kinetics behavior of vapour adsorption and cluster evolutions using statistical rate theory approach

2021 ◽  
Author(s):  
Xiang Wei ◽  
Chunmei Wu ◽  
Yourong Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solid Surface ◽  
Rate Theory ◽  
Theoretical Studies ◽  
Theory Approach ◽  
Statistical Rate Theory ◽  
Vapour Adsorption ◽  
Isothermal System ◽  
Dynamics Simulations

The kinetics behavior of vapor adsorption on solid surface in an isobaric-isothermal system are investigated by means of molecular dynamics simulations combined with theoretical studies through statistical rate theory approach....

scholarly journals Dynamics of an amorphous pharmacologically active compound – diazepam: a QENS study combined with molecular dynamics simulations

RSC Advances ◽  
2017 ◽  
Vol 7 (56) ◽  
pp. 35504-35515 ◽  
Author(s):  
Aleksandra Pajzderska ◽  
Miguel A. Gonzalez ◽  
Jan P. Embs ◽  
Jadwiga Mielcarek ◽  
Jan W. Wąsicki
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Active Compound ◽  
Methyl Groups ◽  
Theoretical Studies ◽  
Correlation Times ◽  
Dynamics Simulations ◽  
Pharmacologically Active ◽  
Experimental And Theoretical Studies

Understanding the origin of the distribution of correlation times of methyl groups reorientation by experimental and theoretical studies.

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