Reaction coordinates of biomolecular isomerization

Reaction coordinates of biomolecular isomerization.

Transition path sampling has been applied to the molecular dynamics of the alanine dipeptide in vacuum and in aqueous solution. The analysis shows that more degrees of freedom than the traditional dihedral angles, phi and psi, are necessary to describe the reaction coordinates for isomerization of this molecule. In vacuum, an additional dihedral angle is identified as significant. In solution, ...

Dynamic coupling between coordinates in a model for biomolecular isomerization.

To understand a complex reaction, it is necessary to project the dynamics of the system onto a low-dimensional subspace of physically meaningful coordinates. We recently introduced an automatic method for identifying coordinates that relate closely to stable-state commitment probabilities and successfully applied it to a model for biomolecular isomerization, the C(7eq)-->alpha(R) transition of ...

Preparation of Pt/Al2O3-Cl Catalyst and Investigation of Operating Variables Effects on Isomerization Reaction

A high chlorinated alumina catalyst obtained by treating Pt/γ-Al2O3 (0.25 wt. % Pt) samples with two mixtures of CCl4/N2 and CCl4/N2/H2 was tested for the hydroisomerization of C6 alkane. The conversion of n-hexane feed was diluted with hydrogen performed with different H2/HC ratios at various temperatures, liquid hourly space velocities (LHSVs) and 3MPa total pressure. The catalyst introduced ...

Toward Biomolecular Computers Using Reaction-Diffusion Dynamics

alkali-catalyzed isomerization of lactose lactulose: study of reaction parameters and purification method