How fast-folding proteins fold

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From transition paths to transition states and rate coefficients

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Folding at the speed limit

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Millisecond-scale molecular dynamics simulations on Anton

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Sub-microsecond Protein Folding

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Parallel protein-unfolding pathways revealed and mapped

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Computational Design and Experimental Testing of the Fastest-Folding β-Sheet Protein

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Protein folding and the organization of the protein topology universe

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A self-organizing principle for learning nonlinear manifolds

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Exploring folding free energy landscapes using computational protein design

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Transition states for protein folding have native topologies despite high structural variability

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Estimating Free-Energy Barrier Heights for an Ultrafast Folding Protein from Calorimetric and Kinetic Data

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Transition State Contact Orders Correlate with Protein Folding Rates

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Full-sequence Computational Design and Solution Structure of a Thermostable Protein Variant

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Understanding protein hydrogen bond formation with kinetic H/D amide isotope effects

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The ββα fold: explorations in sequence space11Edited by M. F. Summers

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Force-Induced Change in Protein Unfolding Mechanism: Discrete or Continuous Switch?

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Folding of A Three-Helix Bundle at the Folding Speed Limit

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The Energy Computation Paradox and ab initio Protein Folding

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Detection of initiation sites in protein folding of the four helix bundle ACBP by chemical shift analysis

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NMR and Temperature-jump Measurements of de Novo Designed Proteins Demonstrate Rapid Folding in the Absence of Explicit Selection for Kinetics

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Rapid Cooperative Two-state Folding of a Miniature α–β Protein and Design of a Thermostable Variant

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The Limited Role of Nonnative Contacts in the Folding Pathways of a Lattice Protein

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Small Proteins Fold Through Transition States With Native-like Topologies

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The Folding Mechanism of BBL: Plasticity of Transition-State Structure Observed within an Ultrafast Folding Protein Family

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Kinetic barriers and the role of topology in protein and RNA folding

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Evaluating protein structure descriptors and tuning Gauss integral based descriptors

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A one-dimensional free energy surface does not account for two-probe folding kinetics of protein α3D

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Anton: A Specialized Machine for Millisecond-Scale Molecular Dynamics Simulations of Proteins

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Downhill versus Barrier-Limited Folding of BBL

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Computer Simulation of Liquids

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The Protein-Folding Problem, 50 Years On

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Identification of slow molecular order parameters for Markov model construction

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Markov state models of biomolecular conformational dynamics

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Deep learning for computational chemistry

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Advances in protein structure prediction and design

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Improvements in Markov State Model Construction Reveal Many Non-Native Interactions in the Folding of NTL9

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Global analysis of protein folding using massively parallel design, synthesis, and testing

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To milliseconds and beyond: challenges in the simulation of protein folding

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Variational approach to molecular kinetics

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The future of molecular dynamics simulations in drug discovery

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TorchMD: A Deep Learning Framework for Molecular Simulations

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Resource-efficient quantum algorithm for protein folding

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Protein sequence design by conformational landscape optimization

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Characterization of the free-energy landscapes of proteins by NMR-guided metadynamics

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AlphaFold 2 and NMR Spectroscopy: Partners to Understand Protein Structure, Dynamics and Function

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Quantum Computing for Molecular Biology**

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Identifying metastable states of folding proteins

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Protein structure prediction by <i>AlphaFold</i> 2: are attention and symmetries all you need?

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How kinetics within the unfolded state affects protein folding: an analysis based on Markov state models and an ultra-long MD trajectory

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What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models

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A Molecular Interpretation of 2D IR Protein Folding Experiments with Markov State Models

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Hierarchical Folding Free Energy Landscape of HP35 Revealed by Most Probable Path Clustering

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Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution

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Folding kinetics and unfolded state dynamics of the GB1 hairpin from molecular simulation

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Differentiable molecular simulation can learn all the parameters in a coarse-grained force field for proteins

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‘Asynchronous reciprocal coupling of Martini 2.2 coarse-grained and CHARMM36 all-atom simulations in an automated multiscale framework’

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Predicting improved protein conformations with a temporal deep recurrent neural network

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Dominant Reaction Pathways by Quantum Computing

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Conditional diffusion with locality-aware modal alignment for generating diverse protein conformational ensembles

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Scalable emulation of protein equilibrium ensembles with generative deep learning

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Kinetics of Protein Folding

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Non‐native interactions play an effective role in protein folding dynamics

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Statistical Analysis of the Relationship between the Folding Rate and Structure-Based Parameters of Globular Proteins

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