|
Publications
|
|
||
| |
||
|
||
| ||
|
|
"Modeling Biomolecular Solvation Effects by Hybrid QM/MM Methods" Magnus Schwörer, Gerald MathiasComputational Trends in Solvation and Transport in Liquids edited by Godehard Sutmann, Johannes Grotendorst, Gerhard Gompper, Dominik Marx; ISBN 978-3-95806-030-2; Schriften des Forschungszentrums Jülich, IAS Series 28, 2015 Abstract: The combination of quantum mechanical (QM) methods with molecular mechanics (MM) force fields in QM/MM hybrid simulations is a powerful approach to compute molecular properties or chemical reactions in the condensed phase, e.g. in aqueous solution or in large biomolecular complexes. Many flavors of QM/MM have spawned during the last four decades of development and successful application. We will review the fundamental ideas of QM/MM and important considerations for their practical deployment. Assessment of the accuracy of QM/MM methods and strategies for their advancement are discussed. BMO authors (in alphabetic order): Gerald Mathias Magnus Schwörer  PDF-VersionHTML-Version  WWW-Version |
mailto: webmaster
Letzte Änderung: 2016-09-14 13:34
-------------------------------------------
nav.inc[abfrage], query:Delete from kurzzeitstatistik where TS<"1713867349"
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------
-------------------------------------------
nav.inc[abfrage], query:INSERT INTO kurzzeitstatistik (Datei, Adresse, id, TS) VALUES ("", "18.117.182.179" , "3015" , "1713867949 " )
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------
-------------------------------------------
nav.inc[abfrage], query:INSERT INTO statistik (Datei, Adresse, id, TS, Laufzeit) VALUES ("", "18.117.182.179" , "3015" , "1713867949 ","" )
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------