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Generating molecules that bind to specific protein targets via diffusion models has shown good promise for structure-based drug design and molecule optimization. Especially, the diffusion models with binding interaction guidance enables…

机器学习 · 计算机科学 2025-05-12 Anjie Qiao , Hao Zhang , Qianmu Yuan , Qirui Deng , Jingtian Su , Weifeng Huang , Huihao Zhou , Guo-Bo Li , Zhen Wang , Jinping Lei

The task of learning patterns is typically associated with systems that update parameters on fixed architectures, such as neural networks, where learning proceeds through continuous optimization. Here, we demonstrate that pattern learning…

无序系统与神经网络 · 物理学 2026-04-29 Shabeeb Ameen , Tao Zhang , J. M. Schwarz

After the recent ground-breaking advances in protein structure prediction, one of the remaining challenges in protein machine learning is to reliably predict distributions of structural states. Parametric models of fluctuations are…

机器学习 · 计算机科学 2024-01-25 Marloes Arts , Jes Frellsen , Wouter Boomsma

A geometric analysis of protein folding, which complements many of the models in the literature, is presented. We examine the process from unfolded strand to the point where the strand becomes self-interacting. A central question is how it…

数学物理 · 物理学 2008-09-13 Walter A. Simmons , Joel L. Weiner

Soft interfaces formed by lipid membranes are fundamental to living cells, synthetic cells, and membrane-based soft materials. However, a quantitative framework linking molecular organization with nonlinear interfacial mechanics remains…

软凝聚态物质 · 物理学 2026-01-27 Kazutoshi Masuda , Miho Yanagisawa

The mammalian cell membrane is embedded with biomolecular condensates of protein and lipid clusters, which interact with an underlying viscoelastic cytoskeleton network to organize the cell surface and mechanically interact with the…

软凝聚态物质 · 物理学 2024-10-23 Daniel P. Arnold , Sho C. Takatori

The protein folding problem has attracted an increasing attention from physicists. The problem has a flavor of statistical mechanics, but possesses the most common feature of most biological problems -- the profound effects of evolution. I…

统计力学 · 物理学 2009-10-31 Chao Tang

Protein folding is the intricate process by which a linear sequence of amino acids self-assembles into a unique three-dimensional structure. Protein folding kinetics is the study of pathways and time-dependent mechanisms a protein undergoes…

机器学习 · 计算机科学 2023-09-19 Vijay Arvind. R , Haribharathi Sivakumar , Brindha. R

In cell membranes, proteins and lipids are organized into sub-micrometric nanodomains of varying size, shape and composition, performing specific functions. Despite their biological importance, the detailed morphology of these nanodomains…

Deformation band patterning in single crystals is investigated using a finite strain crystal viscoplasticity model based on the evolution of dislocation densities. In the presence of strong latent hardening and weak rate dependence, the…

材料科学 · 物理学 2025-07-02 Jean-Michel Scherer

This article summarizes a variety of physical mechanisms proposed in the literature, which can generate micro- and nanodomains in multicomponent lipid bilayers and biomembranes. It mainly focusses on lipid-driven mechanisms that do not…

生物物理 · 物理学 2016-11-16 Friederike Schmid

The design of novel protein structures remains a challenge in protein engineering for applications across biomedicine and chemistry. In this line of work, a diffusion model over rigid bodies in 3D (referred to as frames) has shown success…

Cell adhesion, a fundamental process of cell biology is involved in the embryo development and in numerous pathologies especially those related to cancers. We constrained cells to adhere on extracellular matrix proteins patterned in a micro…

生物物理 · 物理学 2009-08-25 Herve Guillou , Benoit Vianay , Jacques Chaussy , Marc R. Block

The lateral diffusion and trapping of protein receptors within the postsynaptic membrane of a neuron plays a key role in determining the strength of synaptic connections and their regulation during learning and memory. In this paper we…

统计力学 · 物理学 2023-07-19 Paul C Bressloff

Cell division is a process that involves many biochemical steps and complex biophysical mechanisms. To simplify the understanding of what triggers cell division, three basic models that subsume more microscopic cellular processes associated…

细胞行为 · 定量生物学 2020-03-30 Mingtao Xia , Chris D. Greenman , Tom Chou

Understanding how monomeric proteins fold under in vitro conditions is crucial to describing their functions in the cellular context. Significant advances both in theory and experiments have resulted in a conceptual framework for describing…

软凝聚态物质 · 物理学 2010-07-20 D. Thirumalai , Edward P. O'Brien , Greg Morrison , Changbong Hyeon

Proteins in photosynthetic membranes can organize into patterned arrays that span the membrane's lateral size. Attractions between proteins in different layers of a membrane stack can play a key role in this ordering, as was suggested by…

软凝聚态物质 · 物理学 2020-09-09 Andreana M. Rosnik , Phillip L. Geissler

This article concludes a three-part series developing a self-consistent theoretical framework of the electromechanics of lipid membranes at the continuum scale. Owing to their small thickness, lipid membranes are commonly modeled as…

软凝聚态物质 · 物理学 2025-02-26 Yannick A. D. Omar , Zachary G. Lipel , Kranthi K. Mandadapu

Proteins are essential for life, and their structure determines their function. The protein secondary structure is formed by the folding of the protein primary structure, and the protein tertiary structure is formed by the bending and…

生物大分子 · 定量生物学 2024-03-11 Yanlin Zhou , Kai Tan , Xinyu Shen , Zheng He , Haotian Zheng

We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be…