%0 Journal Article %1 Huber1994LocalElevation %A Huber, Thomas %A Torda, Andrew E. %A van Gunsteren, Wilfred F. %D 1994 %J Journal of Computer-Aided Molecular Design %K enhanced-sampling local-elevation path-sampling %N 6 %P 695--708 %R 10.1007/BF00124016 %T Local elevation: A method for improving the searching properties of molecular dynamics simulation %U http://dx.doi.org/10.1007/BF00124016 %V 8 %X The concept of memory has been introduced into a molecular dynamics algorithm. This was done so as to persuade a molecular system to visit new areas of conformational space rather than be confined to a small number of low-energy regions. The method is demonstrated on a simple model system and the 11-residue cyclic peptide cyclosporin A. For comparison, calculations were also performed using simulated temperature annealing and a potential energy annealing scheme. Although the method can only be applied to systems with a small number of degrees of freedom, it offers the chance to generate a multitude of different low-energy structures, where other methods only give a single one or few. This is clearly important in problems such as drug design, where one is interested in the conformational spread of a system.

@article{Huber1994LocalElevation, abstract = {The concept of memory has been introduced into a molecular dynamics algorithm. This was done so as to persuade a molecular system to visit new areas of conformational space rather than be confined to a small number of low-energy regions. The method is demonstrated on a simple model system and the 11-residue cyclic peptide cyclosporin A. For comparison, calculations were also performed using simulated temperature annealing and a potential energy annealing scheme. Although the method can only be applied to systems with a small number of degrees of freedom, it offers the chance to generate a multitude of different low-energy structures, where other methods only give a single one or few. This is clearly important in problems such as drug design, where one is interested in the conformational spread of a system.}, added-at = {2017-05-03T04:36:10.000+0200}, author = {Huber, Thomas and Torda, Andrew E. and van Gunsteren, Wilfred F.}, biburl = {https://www.bibsonomy.org/bibtex/2552438188b82f36338237bbad6a533d0/salotz}, description = {Local elevation: A method for improving the searching properties of molecular dynamics simulation | SpringerLink}, doi = {10.1007/BF00124016}, interhash = {50ac37a90a95f522cd9b50601ca31749}, intrahash = {552438188b82f36338237bbad6a533d0}, issn = {1573-4951}, journal = {Journal of Computer-Aided Molecular Design}, keywords = {enhanced-sampling local-elevation path-sampling}, number = 6, pages = {695--708}, timestamp = {2017-05-03T04:36:10.000+0200}, title = {Local elevation: A method for improving the searching properties of molecular dynamics simulation}, url = {http://dx.doi.org/10.1007/BF00124016}, volume = 8, year = 1994 }