Results 81 to 90 of about 1,381,598 (313)
Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations
, 2021 Binding free energy calculations have become increasingly valuable to drive decision making in drug discovery projects. However, among other issues, inadequate sampling can reduce accuracy, limiting the value of the technique.In this paper we apply ...
Vytautas, Gapsys +3 more
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Biophysical approaches for studying viral entry
FEBS Letters, EarlyView.Viruses infect all living organisms and have been responsible for major epidemics and pandemics. Their ongoing evolutionary battle with host defenses creates a constant need for improved tools to study viral behavior. Advancing methods to probe viral attachment, fusion, and genome release deepen our understanding of how infections begin and support the
Inbar Yosibash, Raya Sorkin
wiley +1 more source
Vestnik Samarskogo Gosudarstvennogo Tehničeskogo Universiteta. Seriâ: Fiziko-Matematičeskie Nauki, 2014 The Hencky medium with softening under isothermal and quasistatic deformation is considered. It is believed that volume deformation is not positive. In this case softening is characterized by the part of union curve with negative slope.
Kirill V Berdnikov, Valery V Struzhanov
doaj +1 more source
Numerical analysis of a coupled pair of Cahn-Hilliard equations with non-smooth free energy [PDF]
, 2007 A mathematical analysis has been carried out for a coupled pair of Cahn-Hilliard equations with a double well potential function with infinite walled free energy, which appears in modelling a phase separation on a thin film of binary liquid mixture ...
Sripirom, Pisuttawan
core
, 2023 Structure-based methods in drug discovery have become an integral part of the modern drug discovery process. The power of virtual screening lies in its ability to rapidly and cost-effectively explore enormous chemical spaces to select promising ligands ...
Sheenam, Khuttan +8 more
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The human gut microbiome across the life course
FEBS Letters, EarlyView.Despite significant individual variation and continuous change throughout life, the human gut microbiome follows some life stage‐specific trends. This article provides a brief overview of how gut microbiome composition shifts across different phases of life. Created in BioRender. Özkurt, E. (2026) https://BioRender.com/8q4nrnc.
Alise J. Ponsero +4 more
wiley +1 more source
Brain asymmetry as minimization of free energy: a theoretical model
Royal Society Open ScienceThe asymmetry between the left and right sides seems to be a general principle of organization of the nervous systems in Bilateria, providing the foundations for a plethora of leftward and rightward biases in behaviour as documented in species ranging ...
Giorgio Vallortigara, Giuseppe Vitiello
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Exploration, Novelty, Surprise and Free Energy Minimisation
Frontiers in Psychology, 2013 This paper reviews recent developments under the free energy principle that introduce a normative perspective on classical economic (utilitarian) decision-making based on (active) Bayesian inference.
Philipp eSchwartenbeck +3 more
doaj +1 more source
Molecular model of OCP-phycobilisome complex formation [PDF]
Компьютерные исследования и моделирование, 2014 A molecular model of phicobilisome complex with a quenching protein OCP which regulates the energy transfer from phicobilisome to photosystem in photosynthetic apparatus of cyanobacteria has been developed.
P. M. Krasilnikov +2 more
doaj +1 more source
, 2022 We determined the effectiveness of absolute binding free energy (ABFE) calculations to refine the selection of active compounds in virtual compound screening, a setting where the more commonly used relative binding free energy approach is not readily ...
Mudong, Feng +2 more
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