scholarly journals Energy landscape of LeuT from molecular simulations

2015 ◽  
Vol 143 (24) ◽  
pp. 243134 ◽  
Author(s):  
Mert Gur ◽  
Elia Zomot ◽  
Mary Hongying Cheng ◽  
Ivet Bahar
Keyword(s):  
Energy Landscape ◽  
Molecular Simulations

scholarly journals Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A

2020 ◽  
Vol 11 (10) ◽  
pp. 2670-2680 ◽  
Author(s):  
Jordi Juárez-Jiménez ◽  
Arun A. Gupta ◽  
Gogulan Karunanithy ◽  
Antonia S. J. S. Mey ◽  
Charis Georgiou ◽  
...  
Keyword(s):  
Large Scale ◽  
Energy Landscape ◽  
Molecular Simulations ◽  
Cyclophilin A ◽  
Dynamic Design ◽  
Loop Motions

Molecular simulations were used to design large scale loop motions in the enzyme cyclophilin A and NMR and biophysical methods were employed to validate the models.

scholarly journals Thermodynamics and Free Energy Landscape of BAR-Domain Dimerization from Molecular Simulations

2021 ◽  
Author(s):  
Adip Jhaveri ◽  
Dhruw Maisuria ◽  
Matthew Varga ◽  
Dariush Mohammadyani ◽  
Margaret E. Johnson
Keyword(s):  
Free Energy ◽  
Energy Landscape ◽  
Molecular Simulations ◽  
Free Energy Landscape ◽  
Bar Domain

scholarly journals The unsuspected "bodyguards" of red blood cells

2020 ◽  
Author(s):  
Gianluigi Zangari del Balzo
Keyword(s):  
Red Blood Cells ◽  
Blood Cells ◽  
Energy Landscape ◽  
Molecular Simulations ◽  
Minimum Entropy ◽  
Canonical Function ◽  
Depth Analysis ◽  
Finite Set ◽  
Low Entropy

Transferrin is the main intrabody carrier of iron. An in-depth analysis of the struc- ture, conformation distribution and functions of this protein allowed us to predict its unsuspected “non-canonical” function in the metabolism of mature red blood cells. In this work we propose a theory of the energy landscape with static and dynamic macro- molecular simulations, performed with an unconventional statistical calculus, which analyze the conformation transformations of Transferrin from a closed to an open and activated structure (“open jaws”) during the follow-up of mature red blood cells. The result is a finite set of N states of low entropy, of which a subset N-p corresponds to conformations of minimum entropy where Transferrin binds to a specialized receptor, surviving in mature red blood cells.

Configurational Diffusion on a Locally Connected Correlated Energy Landscape; Application to Finite, Random Heteropolymers

1997 ◽  
Vol 7 (3) ◽  
pp. 395-421 ◽  
Author(s):  
Jin Wang ◽  
Steven S. Plotkin ◽  
Peter G. Wolynes
Keyword(s):  
Energy Landscape

Revisiting the High-Pressure Properties of the Metal-Organic Frameworks ZIF-8 and ZIF-67

2020 ◽  
Author(s):  
Pia Vervoorts ◽  
Stefan Burger ◽  
Karina Hemmer ◽  
Gregor Kieslich
Keyword(s):  
High Pressure ◽  
State Of The Art ◽  
Energy Landscape ◽  
Structural Flexibility ◽  
Zeolitic Imidazolate Frameworks ◽  
Stimuli Responsive ◽  
X Ray Diffraction ◽  
X Ray ◽  
Open Questions ◽  
Metal Organic

The zeolitic imidazolate frameworks ZIF-8 and ZIF-67 harbour a series of fascinating stimuli responsive properties. Looking at their responsitivity to hydrostatic pressure as stimulus, open questions exist regarding the isotropic compression with non-penetrating pressure transmitting media. By applying a state-of-the-art high-pressure powder X-ray diffraction setup, we revisit the high-pressure behaviour of ZIF-8 and ZIF-67 up to <i>p</i> = 0.4 GPa in small pressure increments. We observe a drastic, reversible change of high-pressure powder X-ray diffraction data at <i>p</i> = 0.3 GPa, discovering large volume structural flexibility in ZIF-8 and ZIF-67. Our results imply a shallow underlying energy landscape in ZIF-8 and ZIF-67, an observation that might point at rich polymorphism of ZIF-8 and ZIF-67, similar to ZIF-4(Zn).<br>

Revisiting the High-Pressure Properties of the Metal-Organic Frameworks ZIF-8 and ZIF-67

2020 ◽  
Author(s):  
Pia Vervoorts ◽  
Stefan Burger ◽  
Karina Hemmer ◽  
Gregor Kieslich
Keyword(s):  
High Pressure ◽  
State Of The Art ◽  
Energy Landscape ◽  
Structural Flexibility ◽  
Zeolitic Imidazolate Frameworks ◽  
Stimuli Responsive ◽  
X Ray Diffraction ◽  
X Ray ◽  
Open Questions ◽  
Metal Organic

The zeolitic imidazolate frameworks ZIF-8 and ZIF-67 harbour a series of fascinating stimuli responsive properties. Looking at their responsitivity to hydrostatic pressure as stimulus, open questions exist regarding the isotropic compression with non-penetrating pressure transmitting media. By applying a state-of-the-art high-pressure powder X-ray diffraction setup, we revisit the high-pressure behaviour of ZIF-8 and ZIF-67 up to <i>p</i> = 0.4 GPa in small pressure increments. We observe a drastic, reversible change of high-pressure powder X-ray diffraction data at <i>p</i> = 0.3 GPa, discovering large volume structural flexibility in ZIF-8 and ZIF-67. Our results imply a shallow underlying energy landscape in ZIF-8 and ZIF-67, an observation that might point at rich polymorphism of ZIF-8 and ZIF-67, similar to ZIF-4(Zn).<br>

Sign in / Sign up

Export Citation Format

Share Document