Ulf Ryde
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- 2003
-
Mark
An automatic method to generate force-field parameters for hetero-compounds.
Nilsson, Kristina LU ; Lecerof, David LU ; Sigfridsson, Emma and Ryde, Ulf LU
(2003)
In Acta Crystallographica. Section D: Biological Crystallography
59(2).
p.274-289
- Contribution to journal › Article
-
Mark
Quantum refinement - a combination of quantum chemistry and protein crystallography.
Ryde, Ulf LU
and Nilsson, Kristina
LU
(2003)
In Journal of molecular structure. Theochem
632(1-3).
p.259-275
- Contribution to journal › Scientific review
-
Mark
Conversion of homocysteine to methionine by methionine synthase: a density functional study.
Jensen, Kasper LU and Ryde, Ulf LU
(2003)
In Journal of the American Chemical Society
125(46).
p.13970-13971
- Contribution to journal › Article
-
Mark
Lactam hydrolysis catalyzed by mononuclear metallo-beta-lactamases: A density functional study
Olsen, L ; Antony, J ; Ryde, Ulf LU
; Adolph, H-W
and Hemmingsen, L
(2003)
In The Journal of Physical Chemistry Part B
107(10).
p.2366-2375
- Contribution to journal › Article
-
Mark
Quantum Chemistry Can Locally Improve Protein Crystal Structures
Ryde, Ulf LU
and Nilsson, Kristina
LU
(2003)
In Journal of the American Chemical Society
125(47).
p.14232-14233
- Contribution to journal › Article
-
Mark
Importance of proximal hydrogen bonds in haem proteins.
- Contribution to journal › Article
-
Mark
Theoretical prediction of the co-c bond strength in cobalamins.
Jensen, Kasper LU and Ryde, Ulf LU
(2003)
In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
107(38).
p.7539-7545
- Contribution to journal › Article
-
Mark
Molecular orbital theory.
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Molcas: a program package for computational chemistry.
Karlström, Gunnar LU ; Lindh, Roland LU ; Malmqvist, Per-Åke LU ; Roos, Björn LU ; Ryde, Ulf LU
; Veryazov, Valera
LU
; Widmark, Per-Olof
LU
; Cossi, M
; Schimmelpfennig, B
and Neogrady, P
, et al.
(2003)
Symposium on Software Development for Process and Materials Disign
In Computational Materials Science
28(2).
p.222-239
- Contribution to journal › Article
- 2002
-
Mark
Quantum chemical geometry optimizations in proteins using crystallographic raw data.
Ryde, Ulf LU
; Olsen, Lars
and Nilsson, Kristina
LU
(2002)
In Journal of Computational Chemistry
23(11).
p.1058-1070
- Contribution to journal › Article