Schlitter

An initial and desired final configuration of a system can be used by the targeted molecular dynamics (TMD) method (Schlitter et al., 1993) to establish a suitable pathway between the given configurations. The resulting pathway, can then be employed during further SMD simulations for choosing the direction of the applied force. TMD imposes time-dependent holonomic constraints which drive the system from one known state to another. This method is also discussed in the chapter by Helms and McCammon in this volume. 

Another set of simulations was carried out with the targeted molecular dynamics (TMD) method (Schlitter et ah, 1993). The initial and final structures of an SMD simulation were used as input for the TMD simulations as discussed in Methods . TMD trajectories were calculated in both directions between the input structures, simulating both the binding and the... 

Schlitter et al., 1993] Schlitter, J., Engels, M., Kruger, P., Jacoby, E., and Wollmer, A. Targeted molecular dynamics simulation of conformational change - application to the t <- r transition in insulin. Molecular Simulation. 10 (1993) 291-308... 

If both starting structure and target structure are known, the method of targeted molecular dynamics simulation can be used to enforce a conformational transition towards the given final structure during a given simulation time ([Schlitter et al. 1994]). 

POMERANZ - FRITSCH SCHLITTER MULLER I soquinoDna Synthesis... 

Isequinoline synthesis Irom aromatic aldehydes and an aminoacetal (Pomeranz-Frttsch) or from phenethylamines and glyonal acetal (Schlitter-Muller). 

Markwick PRL, Doltsinis NL, Schlitter J (2007) Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamics. J Chem Phys 126 045104... 

This expression involves only the computation of the gradient of . A comparison with (4.28) which requires the same constrained simulation but a different equation for dA/d underscores the simplicity of this new expression. A similar expression was derived by Schlitter et al. 141 -44]. 

Schlitter, J. Klahn, M., The free energy of a reaction coordinate at multiple constraints a concise formulation, Mol. Phys. 2003,101, 3439-3443... 

Swegat, W. Schlitter, I. Kruger, R Wollmer, A., MD simulation of protein-ligand interaction formation and dissociation of an insulin-phenol complex, Biophys. J. 2003, 84, 1493-1506... 

Schlitter, J. Swegat, W. Mulders, T., Distance-type reaction coordinates for modelling activated processes, J. Mol. Mod. 2001, 7, 171-177... 

J. Schlitter, Estimation of absolute and relative entropies of macromolecules using the... 

Later, Tieke reported the UV- and y-irradiation polymerization of butadiene derivatives crystallized in perovskite-type layer structures [21,22]. He reported the solid-state polymerization of butadienes containing aminomethyl groups as pendant substituents that form layered perovskite halide salts to yield erythro-diisotactic 1,4-trans polymers. Interestingly, Tieke and his coworker determined the crystal structure of the polymerized compounds of some derivatives by X-ray diffraction [23,24]. From comparative X-ray studies of monomeric and polymeric crystals, a contraction of the lattice constant parallel to the polymer chain direction by approximately 8% is evident. Both the carboxylic acid and aminomethyl substituent groups are in an isotactic arrangement, resulting in diisotactic polymer chains. He also referred to the y-radiation polymerization of molecular crystals of the sorbic acid derivatives with a long alkyl chain as the N-substituent [25]. More recently, Schlitter and Beck reported the solid-state polymerization of lithium sorbate [26]. However, the details of topochemical polymerization of 1,3-diene monomers were not revealed until very recently. 

Klahn, M., Schlitter, J., and Gerwert, K. (2005). Theoretical IR spectroscopy based on QM/MM calculations provides changes in charge distribution, bond lengths, and bond angles of the GTP ligand induced by the Ras-protein. Biophys. J. 88, 3829-3844. 

Schlitter [4] demonstrated that catalysts of the montmorillonite/saponite group, the kaolin/serpentine group, and the palygorskite/sepiolite group were effective as the THF polymerization agents. 

POLONOVSKY N Oxide re POMERANZ FRITSCH SCHLITTER MULLER Isoquinoline synthesis 303 Ponndoif 251... 

P0MERAN2 - FRITSCH - SCHLITTER - MULLER I soquinoHna Synthesis... 

Currently, we evaluate the vibrational/rotational/translational entropy of the solute molecules using normal mode and classical statistical analyses. Although the use of a quasiharmonic analysis, as suggested by Schlitter ... 

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