Molecular Modeling Reveals the Mechanism of Ran-RanGAP-Catalyzed Guanosine Triphosphate Hydrolysis without an Arginine Finger

ACS Catalysis ◽  
2021 ◽  
pp. 8985-8998
Author(s):  
Maria G. Khrenova ◽  
Bella L. Grigorenko ◽  
Alexander V. Nemukhin
Keyword(s):  
Molecular Modeling ◽  
Guanosine Triphosphate ◽  
Arginine Finger

Diversity of mechanisms in Ras–GAP catalysis of guanosine triphosphate hydrolysis revealed by molecular modeling

2019 ◽  
Vol 17 (19) ◽  
pp. 4879-4891 ◽  
Author(s):  
Bella L. Grigorenko ◽  
Ekaterina D. Kots ◽  
Alexander V. Nemukhin
Keyword(s):  
Molecular Modeling ◽  
Guanosine Triphosphate ◽  
Gtp Hydrolysis

Different mechanisms of GTP hydrolysis by Ras–GAP are revealed in QM/MM simulations depending on molecular groups at position 61 in Ras.

Molecular Modeling of the Interaction of LSD and Other Hallucinogens With 5-HT2 Receptors

1994 ◽  
Author(s):  
Richard B. Westkaemper ◽  
◽  
Richard A. Glennon
Keyword(s):  
Molecular Modeling

The Use of Conformational Restriction and Molecular Modeling Techniques in the Development of Receptor-Specific Opioid Peptide Agonists and Antagonists

1993 ◽  
Author(s):  
Peter W. Schiller ◽  
◽  
Thi M.-D. Nguyen ◽  
Grazyna Weltrowska ◽  
Nga N. Chung ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Opioid Peptide ◽  
Conformational Restriction ◽  
Modeling Techniques

NMR and molecular modeling: application to wine ageing

1998 ◽  
Vol 95 (2) ◽  
pp. 357-365 ◽  
Author(s):  
C. Saucier ◽  
I. Pianet ◽  
M. Laguerre ◽  
Y. Glories
Keyword(s):  
Molecular Modeling ◽  
Wine Ageing

Kemit : an interactive molecular modeling program based on the PHIGS+ standard

1991 ◽  
Vol 88 ◽  
pp. 2497-2503 ◽  
Author(s):  
DJ Vanderveken ◽  
G Baudoux ◽  
F Durant ◽  
DP Vercauteren
Keyword(s):  
Molecular Modeling

Molecular Modeling as the Spark for Active Learning Approaches for Interdisciplinary Biology Teaching

2018 ◽  
Author(s):  
Antoine Taly ◽  
Francesco Nitti ◽  
Marc Baaden ◽  
samuela pasquali
Keyword(s):  
High School ◽  
High School Students ◽  
Molecular Modeling ◽  
Active Learning ◽  
Computer Science ◽  
Poster Presentation ◽  
Learning Approaches ◽  
School Students ◽  
The Subject ◽  
The Origin Of Life

<div>We present here an interdisciplinary workshop on the subject of biomolecules offered to undergraduate and high-school students with the aim of boosting their interest toward all areas of science contributing to the study of life. The workshop involves Mathematics, Physics, Chemistry, Computer Science and Biology. Based on our own areas of research, molecular modeling is chosen as central axis as it involves all disciplines. In order to provide a strong biological motivation for the study of the dynamics of biomolecules, the theme of the workshop is the origin of life. </div><div>All sessions are built around active pedagogies, including games, and a final poster presentation.</div>

Re-Programming Hydrogel Properties using a Fuel-driven Reaction Cycle

2019 ◽  
Author(s):  
Nishant Singh ◽  
Bruno Lainer ◽  
Georges Formon ◽  
Serena De Piccoli ◽  
Thomas Hermans
Keyword(s):  
Methionine Oxidation ◽  
Guanosine Triphosphate ◽  
Control Reaction ◽  
Reaction Cycle ◽  
Materials Properties ◽  
Assembly Kinetics ◽  
Control Assembly ◽  
Indispensable Tool ◽  
Reaction Cycles ◽  
Non Equilibrium

Nature uses catalysis as an indispensable tool to control assembly and reaction cycles in vital non-equilibrium supramolecular processes. For instance, enzymatic methionine oxidation regulates actin (dis)assembly, and catalytic guanosine triphosphate hydrolysis is found in tubulin (dis)assembly. Here we present a completely artificial reaction cycle which is driven by a chemical fuel that is catalytically obtained from a ‘pre-fuel’. The reaction cycle controls the disassembly and re-assembly of a hydrogel, where the rate of pre-fuel turnover dictates the morphology as well as the mechanical properties. By adding additional fresh aliquots of fuel and removing waste, the hydrogels can be re-programmed time after time. Overall, we show how catalysis can control fuel generation to control reaction / assembly kinetics and materials properties in life-like non-equilibrium systems.

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