Applications of Free-Energy Calculations to Biomolecular Processes. A Collection

Breaking timescales with generative sampling of conformational transitions.

Nature·2026

Learning the reaction coordinate: collective variables from physical intuition to generative models.

Digital discovery·2026

A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations.

Journal of chemical theory and computation·2026

Convergence is not correctness: context-dependent performance of enhanced-sampling methods across biological complexity.

Nature communications·2026

Aromatic ring flips reveal reshaping of protein dynamics in crystals and complexes.

Nature chemistry·2026

Free-Energy Landscapes of HBV Hexamer Closure Reveal Key Structural Features of the Transition.

Journal of chemical theory and computation·2026

Linear and Cyclic Alkanes at Aqueous Interfaces: Effect of Molecular Topology.

The journal of physical chemistry. B·2026

Regio- and Enantioselective Oxidation of Eicosapentaenoic and Arachidonic Acids by Human CYP2E1: A Comparative Mechanistic Study.

The journal of physical chemistry. B·2026

Coarse-Graining Reshapes Knot Dynamics in Polymers and Proteins.

The journal of physical chemistry. B·2026

ATR Analysis: Quantifying Molecular and Bulk Responses in Guest-Host Poled Polymers with Push-Pull Heptamethine Chromophores.

The journal of physical chemistry. B·2026

Active Learning of a Neural Network Potential for Large-Scale Atomistic Simulations of Polymer Electrolyte Membranes.

The journal of physical chemistry. B·2026

Graph Theory of Deep Eutectic Solvents: From Typed Interaction Networks to Property Prediction.

The journal of physical chemistry. B·2026

Estimation of chloroplast macromolecular complex copy numbers and subunit stoichiometries during the Chlamydomonas reinhardtii cell cycle.

The Plant journal : for cell and molecular biology·2026

Toward AI Virtual Cells for Hepatology: Representation, Generation, Dynamics, and Intervention in Single-Cell Models.

Clinical and molecular hepatology·2026

Structural characteristics of the kidney in conditions of experimental hypothermia.

Wiadomosci lekarskie (Warsaw, Poland : 1960)·2026

Molecular dynamics simulations of a complex plasma membrane reveal finely-tuned sphingolipid hydrogen bonds.

Biophysical journal·2026

A biochemical mechanism for Stu2/XMAP215-family microtubule polymerases.

eLife·2026

Related Experiment Videos

Applications of Free-Energy Calculations to Biomolecular Processes. A Collection

Related Concept Videos

Breaking timescales with generative sampling of conformational transitions.

Learning the reaction coordinate: collective variables from physical intuition to generative models.

A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations.

Convergence is not correctness: context-dependent performance of enhanced-sampling methods across biological complexity.

Aromatic ring flips reveal reshaping of protein dynamics in crystals and complexes.

Free-Energy Landscapes of HBV Hexamer Closure Reveal Key Structural Features of the Transition.

Linear and Cyclic Alkanes at Aqueous Interfaces: Effect of Molecular Topology.

Regio- and Enantioselective Oxidation of Eicosapentaenoic and Arachidonic Acids by Human CYP2E1: A Comparative Mechanistic Study.

Coarse-Graining Reshapes Knot Dynamics in Polymers and Proteins.

ATR Analysis: Quantifying Molecular and Bulk Responses in Guest-Host Poled Polymers with Push-Pull Heptamethine Chromophores.

Active Learning of a Neural Network Potential for Large-Scale Atomistic Simulations of Polymer Electrolyte Membranes.

Graph Theory of Deep Eutectic Solvents: From Typed Interaction Networks to Property Prediction.

Estimation of chloroplast macromolecular complex copy numbers and subunit stoichiometries during the Chlamydomonas reinhardtii cell cycle.

Toward AI Virtual Cells for Hepatology: Representation, Generation, Dynamics, and Intervention in Single-Cell Models.

Structural characteristics of the kidney in conditions of experimental hypothermia.

Molecular dynamics simulations of a complex plasma membrane reveal finely-tuned sphingolipid hydrogen bonds.

A biochemical mechanism for Stu2/XMAP215-family microtubule polymerases.

Related Experiment Videos

Applications of Free-Energy Calculations to Biomolecular Processes. A Collection

Related Concept Videos

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