Spatial-thermodynamic understanding of stabilization mechanism using computational approaches and molecular-level elucidation of the mechanism of crystal transformation in polymorphic irbesartan nanosuspensions

2021 ◽  
pp. 121350
Author(s):  
Jing Tian ◽  
Ting Ting Meng ◽  
Shijie Ma ◽  
Ting Gao ◽  
Xin Di ◽  
...  
Keyword(s):  
Molecular Level ◽  
Stabilization Mechanism ◽  
Computational Approaches ◽  
Crystal Transformation

Molecular-level understanding of the hTAS2R1 receptor-bitter tasting tetra-peptide binding: a structural biology study based on computational approaches

2021 ◽  
Author(s):  
Fangfang Wang ◽  
Wei Yang ◽  
Bo Zhou
Keyword(s):  
Structural Biology ◽  
Molecular Level ◽  
Peptide Binding ◽  
Computational Approaches

Effective computational approaches for bitter-tasting peptides have been developed and analyzed in the present work.

scholarly journals Comparative Pathogenesis and Systems Biology for Biodefense Virus Vaccine Development

2010 ◽  
Vol 2010 ◽  
pp. 1-11 ◽  
Author(s):  
Gavin C. Bowick ◽  
Alan D. T. Barrett
Keyword(s):  
Systems Biology ◽  
Immune Responses ◽  
Vaccine Development ◽  
Molecular Level ◽  
Preclinical Development ◽  
Computational Approaches ◽  
Machine Learning Methods ◽  
Basic Understanding ◽  
Viral Attenuation ◽  
Virus Strains

Developing vaccines to biothreat agents presents a number of challenges for discovery, preclinical development, and licensure. The need for high containment to work with live agents limits the amount and types of research that can be done using complete pathogens, and small markets reduce potential returns for industry. However, a number of tools, from comparative pathogenesis of viral strains at the molecular level to novel computational approaches, are being used to understand the basis of viral attenuation and characterize protective immune responses. As the amount of basic molecular knowledge grows, we will be able to take advantage of these tools not only to rationally attenuate virus strains for candidate vaccines, but also to assess immunogenicity and safety in silico. This review discusses how a basic understanding of pathogenesis, allied with systems biology and machine learning methods, can impact biodefense vaccinology.

Recent Advances in Single-Crystal-to-Single-Crystal Transformation at the Discrete Molecular Level

2017 ◽  
Vol 17 (5) ◽  
pp. 2893-2910 ◽  
Author(s):  
Archana Chaudhary ◽  
Akbar Mohammad ◽  
Shaikh M. Mobin
Keyword(s):  
Single Crystal ◽  
Molecular Level ◽  
Crystal Transformation ◽  
Recent Advances

Integrated experimental/computational approaches to characterize the systems formed by vanadium with proteins and enzymes

2021 ◽  
Vol 8 (8) ◽  
pp. 1951-1974
Author(s):  
Giuseppe Sciortino ◽  
Jean-Didier Maréchal ◽  
Eugenio Garribba
Keyword(s):  
Molecular Level ◽  
Computational Approach ◽  
Protein Adducts ◽  
Computational Approaches

An integrated instrumental/computational approach to characterize metallodrug–protein adducts at the molecular level is reviewed. A series of applications are described, focusing on potential vanadium drugs with a generalization to other metals.

Reversible facile single-crystal-to-single-crystal polymorphic transition accompanied by unit cell volume expansion and twinning

CrystEngComm ◽  
2021 ◽  
Vol 23 (14) ◽  
pp. 2648-2653
Author(s):  
Kunlin Wang ◽  
Chenguang Wang ◽  
Manish Kumar Mishra ◽  
Victor G. Young ◽  
Changquan Calvin Sun
Keyword(s):  
Phase Change ◽  
Single Crystal ◽  
Cell Volume ◽  
Volume Expansion ◽  
Unit Cell Volume ◽  
Molecular Level ◽  
Polymorphic Transition ◽  
Unit Cell ◽  
Crystal Phase ◽  
Crystal Transformation

Reversible and facile single-crystal-to-single-crystal transformation between two polymorphs of diphenhydramine citrate leads to molecular level understanding of crystal phase change.

scholarly journals Dimerization of a membrane transporter is driven by differential energetics of lipid solvation of dissociated and associated states

2020 ◽  
Author(s):  
Rahul Chadda ◽  
Nathan Bernhardt ◽  
Elizabeth G. Kelley ◽  
Susana C. M. Teixeira ◽  
Kacie Griffith ◽  
...  
Keyword(s):  
Membrane Protein ◽  
Physical State ◽  
Physical Mechanism ◽  
Molecular Level ◽  
Membrane Transporter ◽  
Computational Approaches ◽  
Solvent Environment ◽  
Lipid Solvent ◽  
Association Equilibria ◽  
Membrane Defect

ABSTRACTOver two-thirds of membrane proteins of known structure assemble into oligomers. Yet, the forces that drive the association of these proteins in the membrane remain to be delineated, as the lipid bilayer is a solvent environment that is both structurally and chemically complex. In this study we reveal how the lipid solvent defines the dimerization equilibrium of the CLC-ec1 Cl-/H+ antiporter. Integrating experimental and computational approaches, we show that monomers associate to avoid an energetic penalty for solvating a thinned-membrane defect caused by their exposed dimerization interfaces. Supporting this theory, we demonstrate that this penalty is drastically reduced with minimal amounts of short-chain lipids, which stabilize the monomeric state by preferentially solvating the defect rather than altering the physical state of the membrane. We thus posit that the energy differentials for local lipid-solvation define membrane-protein association equilibria, and describe a molecular-level physical mechanism for lipid regulation of such processes in biological conditions.

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