Distance geometry problems arise from the need to position entities in the Euclidean K-space given some of their respective distances. Entities may be atoms (molecular distance geometry), wireless sensors (sensor network localization), or abstract vertices of a graph (graph drawing). In the context of molecular distance geometry, the distances are usually known because of chemical properties an...

The macrocyclic complexes of biological importance with power transition metals are synthesized by template methodology leading to the formation of the complex [MLX] X2; where L is macrocyclic ligand derived from 3,4-diaminotoluene, 2,4-thiazolidinedione, M=Cr (III) and Fe(III) X is Cl-, CH3COO- or NO3_.Characterisation of these complexes are through with the assistance of elemental analyses(CH...

medicinal chemistry depends on many other disciplines ranging from organic chemistry andpharmacology to computational chemistry. typically medicinal chemists use the moststraightforward ways to prepare compounds. the validation of any design project comes from thebiological testing.studies of the binding site of vinblastine by a single cross—linking experiment identified it asbeing between resi...

aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.in this research, the aqp4 tetramer was modeled from its pdbstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300...

In this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational IR spectra of the tautomers were   investigated at HF and B3LYP level using the AB initio 6-31G* and LANL2DZ basis sets from the program package Gaussian 98 (A.7 Public Domain version). The physico-chemical and biochemical properties of uracil and cytosine are one of...

in this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational ir spectra of the tautomers were   investigated at hf and b3lyp level using the ab initio 6-31g* and lanl2dz basis sets from the program package gaussian 98 (a.7 public domain version). the physico-chemical and biochemical properties of uracil and cytosine are one of...

disposition and transportation of anticancer drugs by human serum albumin (hsa) affects their bioavailability, distribution and elimination. in this study, the interaction of a set of anticancer drugs with hsa was investigated by molecular dynamics and molecular docking simulations. the drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...

Distance geometry is the mathematical basis for a geometric theory of molecular conformation.1 This theory plays a role in conformational analysis analogous to that played in statistical mechanics by a hard-sphere fluid . . . which can in fact be regarded as the distance geometry description of a monoatomic fluid. More generally, a distance geometry description of a molecular system consists of...

The Discretizable Molecular Distance Geometry Problem (DMDGP) consists in a subclass of the Molecular Distance Geometry Problem for which an embedding in R can be found using a Branch & Prune (BP) algorithm in a discrete search space. We propose a Clifford Algebra model of the DMDGP with an accompanying version of the BP algorithm.