Paul Bauer - Publications, H-index & Citations

Paul Bauer

Royal Institute of Technology

26H指数

72论文数

2.1K被引数

收录论文 14

发表时间

Scalable Constant pH Molecular Dynamics in GROMACS

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-09-21

OAAI

Aho, Noora; Buslaev, Pavel; Jansen, Anton; Bauer, Paul; Groenhof, Gerrit; Hess, Berk

Best Practices in Constant pH MD Simulations: Accuracy and Sampling

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-09-15

OAAI

Buslaev, Pavel; Aho, Noora; Jansen, Anton; Bauer, Paul; Hess, Berk; Groenhof, Gerrit

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS GROMACS中分子动力学模拟的异构并行化和加速

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-10-05

414

OAAI

Pall, Szilard; Zhmurov, Artem; Bauer, Paul; Abraham, Mark; Lundborg, Magnus; Gray, Alan; Hess, Berk; Lindahl, Erik

Sharing Data from Molecular Simulations

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-09-17

OAAI

Abraham, Mark; Apostolov, Rossen; Barnoud, Jonathan; Bauer, Paul; Blau, Christian; Bonvin, Alexandre M. J. J.; Chavent, Matthieu; Chodera, John; Condic-Jurkic, Karmen; Delemotte, Lucie; Grubmueller, Helmut; Howard, Rebecca J.; Jordan, E. Joseph; Lindahl, Erik; Ollila, O. H. Samuli; Selent, Jana; Smith, Daniel G. A.; Stansfeld, Phillip J.; Tiemann, Johanna K. S.; Trellet, Mikael; Woods, Christopher; Zhmurov, Artem

The evolution of multiple active site configurations in a designed enzyme

NATURE COMMUNICATIONS

IF15.7

2018-09-25

OAAI

Hong, Nan-Sook; Petrovic, Dusan; Lee, Richmond; Gryn'ova, Ganna; Purg, Miha; Saunders, Jake; Bauer, Paul; Carr, Paul D.; Lin, Ching-Yeh; Mabbitt, Peter D.; Zhang, William; Altamore, Timothy; Easton, Chris; Coote, Michelle L.; Kamerlin, Shina C. L.; Jackson, Colin J.

Stereo- and Regioselectivity in Catalyzed Transformation of a 1,2-Disubstituted Vicinal Diol and the Corresponding Diketone by Wild Type and Laboratory Evolved Alcohol Dehydrogenases

ACS CATALYSIS

IF13.1

2018-07-05

OAAI

Maurer, Dirk; Enugala, Thilak Reddy; Hamnevik, Emil; Bauer, Paul; Luking, Malin; Petrovic, Dusan; Hillier, Heidi; Kamerlin, Shina C. L.; Dobritzsch, Doreen; Widersten, Mikael

Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase

ACS OMEGA

IF4.3

2018-04-02

OAAI

Marsavelski, Aleksandra; Petrovic, Dusan; Bauer, Paul; Vianello, Robert; Kamerlin, Shina Caroline Lynn

Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes

ACS CATALYSIS

IF13.1

2015-08-31

OAAI

Amrein, Beat A.; Bauer, Paul; Duarte, Fernanda; Carlsson, Asa Janfalk; Naworyta, Agata; Mowbray, Sherry L.; Widersten, Mikael; Kamerlin, Shina C. L.

Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2015-07-10

OAAI

Barrozo, Alexandre; Duarte, Fernanda; Bauer, Paul; Carvalho, Alexandra T. P.; Kamerlin, Shina C. L.

Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

IF2.8

2014-11-11

OAAI

Repic, Matej; Vianello, Robert; Purg, Miha; Duarte, Fernanda; Bauer, Paul; Kamerlin, Shina C. L.; Mavri, Janez

Energetic Tuning by tRNA Modifications Ensures Correct Decoding of Isoleucine and Methionine on the Ribosome

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2014-07-17

PREAI

Satpati, Priyadarshi; Bauer, Paul; Aqvist, Johan

Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2013-07-31

PREAI

Zheng, Xiaozhang; Bauer, Paul; Baumeister, Timm; Buckmelter, Alexandre J.; Caligiuri, Maureen; Clodfelter, Karl H.; Han, Bingsong; Ho, Yen-Ching; Kley, Nikolai; Lin, Jian; Reynolds, Dominic J.; Sharma, Geeta; Smith, Chase C.; Wang, Zhongguo; Dragovich, Peter S.; Gunzner-Toste, Janet; Liederer, Bianca M.; Ly, Justin; O'Brien, Thomas; Oh, Angela; Wang, Leslie; Wang, Weiru; Xiao, Yang; Zak, Mark; Zhao, Guiling; Yuen, Po-wai; Bair, Kenneth W.

Structure-Based Identification of Ureas as Novel Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2013-06-13

PREAI

Zheng, Xiaozhang; Bauer, Paul; Baumeister, Timm; Buckmelter, Alexandre J.; Caligiuri, Maureen; Clodfelter, Karl H.; Han, Bingsong; Ho, Yen-Ching; Kley, Nikolai; Lin, Jian; Reynolds, Dominic J.; Sharma, Geeta; Smith, Chase C.; Wang, Zhongguo; Dragovich, Peter S.; Oh, Angela; Wang, Weiru; Zak, Mark; Gunzner-Toste, Janet; Zhao, Guiling; Yuen, Po-wai; Bair, Kenneth W.

Interaction of cytocidal drugs and the inhibition of caspase-3 by 3-nitrosobenzamide

INTERNATIONAL JOURNAL OF CANCER

IF4.7

1999-09-09

PREAI

Mihalik, R; Bauer, P; Peták, I; Krajcsi, P; Marton, A; Kun, E; Kopper, L

研究方向