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Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

Chemical Physics · Physics 2018-09-26 Stefan Chmiela , Huziel E. Sauceda , Klaus-Robert Müller , Alexandre Tkatchenko

We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy…

Biomolecules · Quantitative Biology 2007-05-23 P. W. Bates , G. W. Wei , Shan Zhao

Understanding the structure of supramolecular complexes provides insight into their functional capabilities and how they can be modulated in the context of disease. Super-resolution microscopy (SRM) excels in performing this task by…

Quantitative Methods · Quantitative Biology 2023-08-09 Afonso Mendes , Hannah S. Heil , Simao Coelho , Christophe Leterrier , Ricardo Henriques

In this article, we combine the ideas introduced by us earlier in various proportions to arrive at a simple and yet powerful means of studying single-particle properties of homogeneous Fermi systems in detail without making assumptions…

Condensed Matter · Physics 2007-05-23 Girish S. Setlur

The movement of molecules inside living cells is a fundamental feature of biological processes. The ability to both observe and analyse the details of molecular diffusion in vivo at the single molecule and single cell level can add…

Quantitative Methods · Quantitative Biology 2012-11-21 Alex Robson , Kevin Burrage , Mark Leake

The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…

Biological Physics · Physics 2015-05-30 Pietro Faccioli

Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…

Chemical Physics · Physics 2021-03-05 Ciro A. Guido , Enzo Rotunno , Matteo Zanfrognini , Stefano Corni , Vincenzo Grillo

Magnetic particle spectroscopy (MPS) is a technology that derives from magnetic particle imaging (MPI) and thrives as a standalone platform for many biological and biomedical applications, benefiting from the facile preparation and chemical…

Applied Physics · Physics 2020-03-24 Kai Wu , Jinming Liu , Diqing Su , Renata Saha , Vinit Kumar Chugh , Jian-Ping Wang

Machine learning and artificial intelligence (ML/AI) are rapidly becoming an indispensable part of physics research, with domain applications ranging from theory and materials prediction to high-throughput data analysis. In parallel, the…

One of the most intriguing results of single molecule experiments on proteins and nucleic acids is the discovery of functional heterogeneity: the observation that complex cellular machines exhibit multiple, biologically active…

Biomolecules · Quantitative Biology 2022-10-12 Michael Hinczewski , Changbong Hyeon , D. Thirumalai

Molecular dynamics simulations have the potential to provide atomic-level detail and insight to important questions in chemical physics that cannot be observed in typical experiments. However, simply generating a long trajectory is…

Chemical Physics · Physics 2015-06-22 Christian R. Schwantes , Robert T. McGibbon , Vijay S. Pande

The importance of molecular-scale forces in sculpting biological form and function has been acknowledged for more than a century. Accounting for forces in biology is a problem that lies at the intersection of soft condensed matter physics,…

Soft Condensed Matter · Physics 2025-12-10 K. Vijay Kumar , Mandar M. Inamdar , Pramod A. Pullarkat , Gautam I. Menon

Advanced photonic tools may enable researchers and clinicians to visualize, track, control and manipulate biological processes at the single-cell level in space and time. Biological systems are complex and highly organized on both spatial…

Optics · Physics 2021-11-30 Alina Karabchevsky , Tal Elbaz , Aviad Katiyi , Ofer Prager , Alon Friedman

In recent years single molecule force spectroscopy has opened a new avenue to provide profiles of the complex energy landscape of biomolecules. In this field, quantitative analyses of the data employing sound theoretical models, have played…

Biomolecules · Quantitative Biology 2015-01-15 Changbong Hyeon , Michael Hinczewski , D. Thirumalai

Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…

Biomolecules · Quantitative Biology 2025-01-07 Martin Vögele , Neil J. Thomson , Sang T. Truong , Jasper McAvity , Ulrich Zachariae , Ron O. Dror

This review article discusses some common enhanced sampling methods in relation to the process of self-assembly of biomolecules. An introduction to self-assembly and its challenges is covered followed by a brief overview of the methods and…

Soft Condensed Matter · Physics 2025-03-03 Mason Hooten , Het Patel , Yiwei Shao , Rishabh Kumar Singh , Meenakshi Dutt

Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…

Soft Condensed Matter · Physics 2021-05-26 Marco Oestereich , Jürgen Gauss , Gregor Diezemann

Cellular signaling is essential in information processing and decision making. Therefore, a variety of experimental approaches have been developed to study signaling on bulk and single-cell level. Single-cell measurements of signaling…

Quantitative Methods · Quantitative Biology 2019-04-18 Carolin Loos , Jan Hasenauer

Purpose: From the myofibrils to the whole muscle scale, muscle micro-constituents exhibit passive and active mechanical properties, potentially coupled to electrical, chemical, and thermal properties. Experimental characterization of some…

Medical Physics · Physics 2024-06-25 Aude Loumeaud , Philippe Pouletaut , Sabine Bensamoun , Daniel George , Simon Chatelin

Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual…

Materials Science · Physics 2015-06-24 Karsten Reuter , Catherine Stampfl , Matthias Scheffler