QM/MM free-energy perturbation compared to thermodynamic integration and 
umbrella sampling: Application to an enzymatic reaction

Kästner, J.; Senn, H. M.; Thiel, S.; Otte, N.; Thiel, W.

doi:10.1021/ct050252w

Local TagsRelease HistoryDetailsSummary

QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction

Kästner, J., Senn, H. M., Thiel, S., Otte, N., & Thiel, W. (2006). QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction. Journal of Chemical Theory and Computation, 2, 452-461. doi:10.1021/ct050252w.

Item is Released

show all hide all

Basic

show hide

Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-933B-7 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-001A-31FF-9

Genre: Journal Article

Files

show Files

Locators

show

Creators

show

hide

Creators:
Kästner, J.¹, Author
Senn, H. M.¹, Author
Thiel, S.¹, Author
Otte, N.¹, Author
Thiel, W.¹, Author

Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590

Content

show

Details

show

hide

Language(s): eng - English

Dates: Date issued: 2006

Publication Status: Issued

Pages: -

Publishing info: -

Table of Contents: -

Rev. Type: Peer

Identifiers: eDoc: 299687
DOI: 10.1021/ct050252w
ISI: 000236056600025

Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show

hide

Title: Journal of Chemical Theory and Computation

Alternative Title : J. Chem. Theory Comput.

Source Genre: Journal

Creator(s):

Affiliations:

Publ. Info: -

Pages: - Volume / Issue: 2 Sequence Number: - Start / End Page: 452 - 461 Identifier: ISSN: 1549-9618