Mimicking Neurotransmitter Activity and Realizing Algebraic Arithmetic on Flexible Protein-Gated Oxide Neuromorphic Transistors

2021 ◽  
Vol 13 (6) ◽  
pp. 7784-7791
Author(s):  
Zhi Yuan Li ◽  
Li Qiang Zhu ◽  
Li Qiang Guo ◽  
Zheng Yu Ren ◽  
Hui Xiao ◽  
...  
Keyword(s):  
Neurotransmitter Activity ◽  
Flexible Protein

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Map Kinase ◽  
Binding Free Energy ◽  
Quantum Mechanical ◽  
Enhanced Sampling ◽  
Relative Binding ◽  
Stringent Test ◽  
Flexible Protein ◽  
P38α Map Kinase

<div><div><div><p>The quantum mechanical bespoke (QUBE) force field is used to retrospectively calculate the relative binding free energy of a series of 17 flexible inhibitors of p38α MAP kinase. The size and flexibility of the chosen molecules represent a stringent test of the derivation of force field parameters from quantum mechanics, and enhanced sampling is required to reduce the dependence of the results on the starting structure. Competitive accuracy with a widely-used biological force field is achieved, indicating that quantum mechanics derived force fields are approaching the accuracy required to provide guidance in prospective drug discovery campaigns.</p></div></div></div>

Conformational Properties of the Chemotherapeutic Drug Analogue Epothilone A: How to Model a Flexible Protein Ligand Using Scarcely Available Experimental Data

2019 ◽  
Vol 59 (5) ◽  
pp. 2218-2230 ◽  
Author(s):  
Jožica Dolenc ◽  
Wilfred F. van Gunsteren ◽  
Andrea E. Prota ◽  
Michel O. Steinmetz ◽  
John H. Missimer
Keyword(s):  
Experimental Data ◽  
Chemotherapeutic Drug ◽  
Epothilone A ◽  
Conformational Properties ◽  
Flexible Protein

Flexible protein alignment and hinge detection

2002 ◽  
Vol 48 (2) ◽  
pp. 242-256 ◽  
Author(s):  
Maxim Shatsky ◽  
Ruth Nussinov ◽  
Haim J. Wolfson
Keyword(s):  
Protein Alignment ◽  
Flexible Protein

Prolactin secretion in response to haloperidol challenge in delusional (psychotic) and non-delusional depression

2000 ◽  
Vol 15 (8) ◽  
pp. 480-482 ◽  
Author(s):  
L Lykouras ◽  
M Markianos ◽  
J Hatzimanolis ◽  
P Oulis ◽  
G.N Christodoulou
Keyword(s):  
Major Depressive Episode ◽  
Prolactin Secretion ◽  
Psychotic Depression ◽  
Major Depressive ◽  
Time Effects ◽  
Delusional Depression ◽  
Neurotransmitter Activity ◽  
Patient Groups ◽  
Dsm Iv ◽  
Psychotic Features

Certain studies on measures related to central neurotransmitter activity have demonstrated that in delusional (psychotic) depression there is a dopaminergic dysregulation which distinguishes it from non-psychotic depression. A neuroendocrinologic method to check the degree of DA receptor responsivity is by measuring the prolactin responses to acute intramuscular administration of haloperidol. We studied this possibility by applying the haloperidol test in seven delusional and ten non-delusional depressed patients. All patients met DSM-IV criteria for a major depressive episode, single or recurrent, with or without psychotic features. After a three-week washout period, 5 mg of haloperidol were injected i.m. and blood samples were taken at 0, 30, 60, 90 and 120 minutes. In both trials, significant time effects were observed (elevated prolactin levels, F = 11.36, P = 0.000). However, the prolactin responses to haloperidol did not differ significantly between the two patient groups (F = 0.12, P = 0.97). These data do not show a difference in D2 receptor responsivity, at least at the hypothalamus-pituitary level, between psychotic and non-psychotic depression.

scholarly journals Energy-Filtered Electron Microscopy Reveals that Talin is a Highly Flexible Protein Composed of a Series of Globular Domains

1997 ◽  
Vol 243 (1-2) ◽  
pp. 430-436 ◽  
Author(s):  
Jorg Winkler ◽  
Heinrich Lunsdorf ◽  
Brigitte M. Jockusch
Keyword(s):  
Electron Microscopy ◽  
Flexible Protein

scholarly journals All-Atom MD Simulations of the HBV Capsid Complexed with AT130 Reveal Secondary and Tertiary Structural Changes and Mechanisms of Allostery

2021 ◽  
Author(s):  
Carolina Pérez Segura ◽  
Boon Chong Goh ◽  
Jodi A. Hadden-Perilla
Keyword(s):  
Small Molecules ◽  
Drug Target ◽  
Structural Changes ◽  
Salt Bridge ◽  
Md Simulations ◽  
Health Concern ◽  
Protein Dimer ◽  
B Virus ◽  
Flexible Protein ◽  
Dynamics Simulations

AbstractThe hepatitis B virus (HBV) capsid is an attractive drug target, relevant to combating viral hepatitis as a major public health concern. Among small molecules known to interfere with capsid assembly, the phenylpropenamides, including AT130, represent an important anti-viral paradigm based on disrupting the timing of genome encapsulation. Crystallographic studies of AT130-bound complexes have been essential in explaining the effects of the small molecule on HBV capsid structure; however, computational examination reveals that key changes attributed to AT130 were erroneous, likely a consequence of interpreting poor resolution arising from a highly flexible protein. Here, all-atom molecular dynamics simulations of an intact AT130-bound HBV capsid reveal that, rather than damaging spike helicity, AT130 enhances the capsid’s ability to recover it. A new conformational state is identified, which can lead to dramatic opening of the intradimer interface and disruption of communication within the spike tip. A novel salt bridge is also discovered, which can mediate contact between the spike tip and fulcrum even in closed conformations, revealing a mechanism of direct communication across these domains. Combined with dynamical network analysis, results describe a connection between the intra- and interdimer interfaces and enable mapping of allostery traversing the entire capsid protein dimer.

scholarly journals Neurotransmitter Activity Induction

2020 ◽  
Author(s):  
Keyword(s):  
Neurotransmitter Activity ◽  
Activity Induction

Transient Alterations in Neurotransmitter Activity in the Caudate Nucleus of Rat Brain after a High Dose of Ionizing Radiation

1979 ◽  
Vol 80 (3) ◽  
pp. 556 ◽  
Author(s):  
Walter A. Hunt ◽  
Thomas K. Dalton ◽  
John H. Darden
Keyword(s):  
Ionizing Radiation ◽  
Caudate Nucleus ◽  
Rat Brain ◽  
High Dose ◽  
Neurotransmitter Activity
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