• Models encompass a wide range of degrees of precision and engineering: some models such as J.D. Bernal's water are conceptual, while the macromodels of Pauling and Crick and Watson were created with much greater precision. (wikipedia.org)
  • As one of our main research lines, we model enzymatic activity addressing not only the atomic (and electronic) detailed mechanism but also suggesting mutations for changes in activity, substrate specificity, etc. (bsc.es)
  • Quantum mechanical (QM) or molecular mechanical (MM) calculations to evaluate the importance of residues in and around active sites involving enzyme catalysis and combined QM/MM calculations to study enzymatic reactions. (nih.gov)
  • The "sticks" used in the model to represent single covalent bonds were not the shortest available in this molecular modelling kit and may more commonly be used to model double or triple bonds but have been selected in this case to make it is easier for viewers to appreciate approximate angles from photographs of the model. (buzzine.com)
  • The inset shows a superposition of different HMG-box proteins that were used as templates to model the H1d_C. ( B and C ) Two alternate models proposed for the whole H1d_C. The two models differ from each other only in their first 26 residues (shown in red). (nih.gov)
  • Because of sequence diversity and limited experimental data, molecular modeling of these enzymes is not straightforward and utilizes the most recent tools, such as fold recognition programs. (nih.gov)
  • I am interested in molecular modeling of Antigenic peptide of M Leprae and its interaction with T cell CD4+ with the MHCII complex .I have chosen an antigenic peptide of 12k obtained from field trials in India.Is there any other proven antigenic peptide of m-lepray?If so what is the amino acid sequence? (bio.net)
  • The course is designed to give students in chemistry and related subjects an introduction to the theory for molecular modeling, and use of modeling as a tool in chemical research. (uio.no)
  • The 150 credits should include a minimum of 20 credits within the fields of Mathematics, Numerical Analysis and Computer Sciences, 5 of these must be within the fields of Numerical Analysis and Computer Sciences, 20 credits of Chemistry, possibly including courses in Chemical Measuring Techniques and 20 credits of Biotechnology or Molecular Biology. (kth.se)
  • Molecular models are as vital a tool for the study of chemistry as calculators are for the study of mathematics. (buzzine.com)
  • Nevertheless, only a limited number of crystal structures is available and molecular modeling appears to be an inescapable tool for rationalization of binding data, engineering of enzyme properties, and design of inhibitors that would be of interest as therapeutic compounds. (nih.gov)
  • After the development of X-ray crystallography as a tool for determining crystal structures, many laboratories built models based on spheres. (wikipedia.org)
  • A total of 20 university credits (hp) in Biotechnology or Molecular Biology. (kth.se)
  • The importance of stereochemistry was not then recognised and the model is essentially topological (it should be a 3-dimensional tetrahedron). (wikipedia.org)
  • B ) Model of the gH1d (cartoon representation) complexed with DNA (ribbon). (nih.gov)
  • The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system. (wikipedia.org)