How do we search for the entire family tree of possible intermediate states, without unwanted random guesses, starting from a stationary state on the energy landscape all the way down to energy minima? Here we introduce a general numerical method that constructs the pathway map, which guides our understanding of how a physical system moves on the energy landscape. The method identifies the transition state between energy minima and the energy barrier associated with such a state. As an example, we solve the Landau-de Gennes energy incorporating the Dirichlet boundary conditions to model a liquid crystal confined in a square box; we illustrate the basic concepts by examining the multiple stationary solutions and the connected pathway maps of the model.
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http://dx.doi.org/10.1103/PhysRevLett.124.090601 | DOI Listing |
Phys Life Rev
December 2024
Institute of Protein Research, Russian Academy of Sciences, Pushchino, Moscow Region, 142290, Russian Federation. Electronic address:
This review presents the current understanding of (i) spontaneous self-organization of spatial structures of protein molecules, and (ii) possible ways of chaperones' assistance to this process. Specifically, we overview the most important features of spontaneous folding of proteins (mostly, of the single-domain water-soluble globular proteins): the choice of the unique protein structure among zillions of alternatives, the nucleation of the folding process, and phase transitions within protein molecules. We consider the main experimental facts on protein folding, both in vivo and in vitro, of both kinetic and thermodynamic nature.
View Article and Find Full Text PDFJ Plant Physiol
December 2024
College of Landscape Architecture and Art, Henan Agricultural University, 450002, Zhengzhou, China. Electronic address:
Sucrose is an essential energy substance for tree peony (Paeonia Suffruticosa) floral organ development. However, little is known about the sucrose regulatory network in tree peony. In this study, the promoter sequence of the tree peony sucrose transporter gene PsSUT2 was cloned.
View Article and Find Full Text PDFCarbohydr Res
December 2024
Department of Physics, Rayat Shikshan Sanstha's Dada Patil Mahavidyalaya, Karjat, Dist - Ahemadnagar, M.S. 414 402, India.
The discovery of branched molecules like dextrin by Schardinger in 1903 marked the inception of cyclodextrin (CD) utilization, catalyzing its journey from laboratory experimentation to widespread commercialization within the pharmaceutical industry. CD, a cyclic oligosaccharide containing glucopyranose units, acts as a versatile guest molecule, forming inclusion complexes (ICs) with various host molecules. Computational studies have become instrumental in elucidating the intricate interactions between β-CD and guest molecules, enabling the prediction of binding energy, forces, affinity, and complex stability.
View Article and Find Full Text PDFEnviron Monit Assess
December 2024
Leibniz Centre for Agricultural Landscape Research (ZALF), Müncheberg, Germany.
Soil conditions of croplands are a frequent topic of scientific research. In contrast, less is known about large-scale commercial plantations of perennial crops such as oil palm. Oil palm is a globally important tropical commodity crop which contributes to both food and energy security due to its exceptional productivity.
View Article and Find Full Text PDFInt J Biol Macromol
December 2024
Bioinformatics Centre, Savitribai Phule Pune University, Pune 411007, MS (Maharashtra), India. Electronic address:
Tuberculosis (TB), caused by Mycobacterium tuberculosis (Mtb), remains a significant global health challenge due to the emergence of drug-resistant strains. This study targets Flavin-dependent thymidylate synthase (ThyX), an essential enzyme in the thymidylate biosynthesis pathway crucial for bacterial DNA replication. We utilized advanced computational techniques, including molecular dynamics (MD) simulations and interaction energy analysis, to examine the binding interactions and stability of various thiazole-thiadiazole compounds with Mtb ThyX.
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