Informatics, Modeling & Simulation – Page 43

Electric Filed Modulation on the Geometric and Electronic Structures of Diblock Molecule

Wi Li Y., Yin G.P., Zhao J.W., Harbin Institute of Technology, CN

Theoretical investigations on the diblock molecule, thiophene-thiazole compound, have been carried out at Hartree-Fock (HF) level by considering the interaction from the external electric field (EF). It demonstrates the external EF modifies both the geometric [...]

New Pair Force Evaluation Method for Parallel Molecular Dynamics in Arbitrary Geometries

Macpherson G.B., Reese J.M., University of Strathclyde, UK

We develop a new molecular dynamics algorithm for pair force evaluation of molecules occupying arbitrary polyhedral, unstructured mesh geometries. This is designed for hybrid MD/continuum simulation of nanofluidic systems. We show that the conventional MD [...]

Scanning Tunneling Microscopy Images of Au Adsorbed on GaAs(111)B surface

Yi H., Kratzer P., Hilner E., Mikkelsen A., KISTI, KR

We have studied the GaAs(111)B surface with Au deposited either homogeneously or as nanoparticles, and found the presence of Au in either form to give rise to a $(sqrt{3} !times! sqrt{3} )$ Au-induced surface reconstruction. [...]

Adsorption of glycine and phenylalanine in H-ZSM-5 zeolite: an embedded QM/MM study

Boekfa B., Sirijaraensre J., Limtrakul J., Limtrakul P., Pantu P., Limtrakul J., Limtrakul P., Kasetsart University, TH

Zeolites are crystalline aluminosilicate microporous materials whose pore diameters are in the range of 2 to 10 Å. Zeolites have numerous important applications in catalysis, adsorption, drug delivery, and chemical separations. Recently, zeolites have received [...]

Molecular Dynamic investigation of the interaction of supported affinity ligands with Monoclonal Antibodies

Zamolo L., Busini V., Moiani D., Moscatelli D., Cavallotti C., Politecnico di Milano, IT

Monoclonal antibodies are gaining an increasing importance in diagnostic and therapeutic treatment of grave diseases such as immunodeficiency, Alzheimer’s syndrome and cancer. The production of these pharmaceuticals and especially the purification step, however, are still [...]

Structure and Electronic Properties of “DNA-Gold-Nanotube” Systems: A Quantum Chemical Analysis

Pannopard P., Sirijaraensre J., Nokbin S., Khongpracha P., Limtrakul J., Kasetsart University, TH

The idea of chemical sensing based on molecular recognition is known as one of the most promising concepts for single-molecule detection, even though it still remains in an early developmental stage. The approach requires probes [...]

Theoretical Studies on the Ozonization at the Capped-end of a Single-walled Carbon Nanotube: The Effect of the Finite Length

Sawangphruk M., Sirijaraensre J., Pantu P., Limtrakul J., Kasetsart University, TH

Since the discovery in 1991, single-walled carbon nanotubes (SWNTs) have been investigated for numerous potential applications in nanotechnology. However, the insolubility and high chemical stability obstruct the purification and the applications of the nanotubes. The [...]

Investigation of dsDNA Molecule Mechanical Behavior using Atomistic Continuum Mechanics Method

Han C-N, Chou C.Y., Wu C-J, Chiang K.N., National Tsing Hua University, TW

In this research, an atomistic continuum model of dsDNA based on equivalent-spring method would be first conducted and the simulation result would be further validated by the experimental result. A spring element is chosen to [...]

Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study

English N.J., Mooney D.A., University College Dublin, IE

Nonequilibrium molecular dynamics simulations of hen egg white lysozyme have been performed in the canonical ensemble at 298 K in the presence of external electromagnetic fields of varying intensity in the microwave to far-infrared frequency [...]

Influence of His-195 on the nitrogenase FeMo-cofactor activity

Cavallotti C., Moscatelli D., Carrà S., Politecnico di Milano, IT

Mo-nitrogenase is the enzyme responsible for the conversion of atmospheric nitrogen to ammonia. Its active site is the iron-molibdenum cofactor, FeMo-co, which is composed by two incomplete cubes, Fe4S3 and MoFe3S3, connected through three bridging [...]