Ara
Toplam kayıt 74, listelenen: 41-50
Folding And Self-Assembly Of A Small Heterotetramer
(Amer Inst Physics, 2014)
Designed miniproteins offer a possibility to study folding and association of protein complexes, both experimentally and in silico. Using replica exchange molecular dynamics and the coarse-grain UNRES force field, we have ...
Structural Investigations Of Benzo[C]Cinnoline Derivatives .1. Structures Of 1-Piperidinobenzo[C]Cinnoline And 3-Piperidinobenzo[C]Cinnoline
(Munksgaard Int Publ Ltd, 1991)
(1) C17H17N3, M(r) = 263.34, monoclinic, P2(1)/c, a = 8.473 (3), b = 11.556 (4), c = 13.933 (6) angstrom, beta = 92.09 (3)-degrees, V = 1363.3 (3) angstrom-3, Z = 4, D(m) = 1.27, D(x) = 1.283 g cm-3, lambda-(Cu K-alpha) = ...
Structure Of Exo,Exo-9,10,12-Tribromotricyclo[6.3.1.02,7]Dodeca-2(7),3,5,10-Tetraene
(Munksgaard Int Publ Ltd, 1991)
C12H9Br3, M(r) = 392.915, orthorhombic, P2(1)2(1)2(1), a = 6.979 (4), b = 9.596 (1), c = 18.056 (4) angstrom, V = 1209.22 angstrom 3, Z = 4, D(m) = 2.1, D(x) = 2.158 g cm-3, lambda(Cu K-alpha) = 1.54180 angstrom, mu(Cu ...
Structural Investigations Of 1,2,3,4-Tetrahydrocarbazole Derivatives .1. 2,3-Dihydro-9-(Phenylsulfonyl)Carbazole-4(1H)-One And 1,2,3,4-Tetrahydro-Carbazole-1-Spiro-2'-[1,3]Dithiolane
(Munksgaard Int Publ Ltd, 1994)
Rings A and B of the title compounds, C18H15NO3S (1) and C14H15NS2 (2), are planar while the hydrogenated C rings are not. The rings in the tetrahydrocarbazole skeleton are twisted with respect to each other.
The High Pressure Structure And Equation Of State Of 2,6-Diamino-3,5-Dinitropyrazine-1-Oxide (Llm-105) Up To 20 Gpa: X-Ray Diffraction Measurements And First Principles Molecular Dynamics Simulations
(Amer Inst Physics, 2015)
Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C4H4N6O5 Lawrence Liver-more Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase ...
Thermal Decomposition Of Allantoin As Probed By Matrix Isolation Ftir Spectroscopy
(Pergamon-Elsevier Science Ltd, 2009)
The optimized geometries, energies of the possible conformers of allantoin (2,5-dioxo-4-imidazolidinyl urea, the diureide of glyoxylic acid) as well as the barriers for conformational interconversion have been calculated ...
Theoretical Investigation Of The Anti-Parkinson Drug Rasagiline And Its Salts: Conformations And Infrared Spectra
(Sciendo, 2012)
The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6-31++G (d,p) basis set. A single point energy calculations based on the ...
The Phenylhydrazone Form Of 2-Phenylazo-1,3-Indandione
(Munksgaard Int Publ Ltd, 1994)
In the solid state, 2-phenylazo-1,3-indandione, C1.5H10N2O2, exists as a keto-hydrazone tautomer 2-phenylhydrazono-1,3-indandione. The bond distance of one of the keto groups, is slightly elongated [1.230 (3) cf. 1.217 (2) ...
Schiff-Bases and Their Complexes With Metal-Ions .1. 2-Hydroxy-N-N-Propyl-1-Naphthaldimine (1) and Bis(2-Hydroxy-Kappa-O-N-N-Propyl-1-Naphthaldiminato-Kappa-N)Nickel(Ii) (2)
(Munksgaard Int Publ Ltd, 1995)
(1) [systematic name: 1-(2-aza-1-penten-1-yl)-2-naphth-ol], C14H15NO, is a bidentate ligand used for the preparation of (2), [Ni(C14H14NO)(2)]. It has an unexpectedly short C2-O [1.254(8) Angstrom] bond length, and a H ... ...
Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics
(Amer Chemical Soc, 2013)
We compare the efficiency of multicanonical and replica exchange molecular dynamics for the sampling of folding/unfolding events in simulations of proteins with end-to-end beta-sheet. In Go-model simulations of the 75-residue ...