The combinatorial distance geometry method for the calculation of molecular conformation: I. A new approach to an old problem. J Theor Biol 1983;104:359 - 381.Havel TF, Kuntz ID, Crippen GM. The combinatorial distance ge- ometry method for the calculation of molecular conformation: I. A ...
Molecular PhysicsG. Fogarasi, P. Pulay, K. Molt und W. Sawodny, Ab initio Hartree-Fock cal- culation of the force constants and geometry of HNF2 and H2NF, Molecular Physics, 33 (1977) 1565-1570.Fogarasi G,Pulay P,Molt K,et al.Abinitio hartree-fock calculation of force constants and...
Molecular mechanics calculations using MMX-93 field were performed for four conformations of 4-methyl-6-phenyl-2,3,4,6-tetrahydrobenzo[f][1,5,2]dioxazocine 6 to predict its conformational behavior in solid state and solution <1995NJC1099>. Conformations of 6 are determined by vicinal lone pai...
Though this simple method of pressure calculation is more approximate than some other schemes utilizing the HNC approximation, under many circumstances the agreement among the different theories is excellent. We present results for 1:1 and 1:2 salts as well as mixtures of monovalent and divalent ...
The changes in electron distribution in the reacting system CH 3 + + H 2O → CF 3OH 2 + is also examined.doi:10.1016/0022-2860(76)85053-3Even FloodEdvin Wisl?ff NilssenElsevier B.V.Journal of Molecular Structure
Our calculated formation energies yields results that are in good agreement with recent experimental and {\\it ab-initio} calculation and provide a complete description of the relaxation geometry and energetic for various charge state of vacancies from both sublattices. Gallium vacancies are stable in...
pmx (formerly pymacs) has started as a small bunch of classes to read structure files such as pdb or gro and trajectory data in gromacs xtc format. Over the years it has been extended towards a versatile (bio-) molecular structure manipulation package with some additional functionalities, e.g...
Surfactant effect. In hcp Au nanostructure, a lot of surfactant molecules adsorbed on its surface1,2. In view of the molecule-surface interactions, the effect of the surfactant, e.g. thiols, to the lattice constant of hcp Au is investigated. Spontaneous formation of an ordered molecular ...
Ab initio calculations at HF/6-31+G* level of theory for geometry optimization and MP2/6-31+G*//HF/6-31+G* level for single-point total energy calculations were reported for lenthionine (1,2,3,5,6-pentathiepane). The unsymmetrical twist-chair conformation is the most stable conformatio...
The occupation number of the orbitals in the active space will be a noninteger number between 0 and 2. Finally, the third subspace, known as the virtual space, consists of orbitals that are kept unoccupied. The organization of the molecular space into three subspaces is shown schematically in ...