Latest Research in Conformational Sampling Algorithms

Top Research Topics in Conformational Sampling Algorithms

• Protein Structure and Dynamics — 5 papers
• Machine Learning — 4 papers
• Biomolecules — 4 papers
• Advanced Electron Microscopy Techniques and Applications — 3 papers
• Computational Drug Discovery Methods — 3 papers
• Biological Physics — 2 papers
• Advanced Fluorescence Microscopy Techniques — 1 papers
• Instrumentation and Detectors — 1 papers
• Chemical Physics — 1 papers
• Lipid Membrane Structure and Behavior — 1 papers

Highest-Cited Papers

1. De novo design of RNA pseudoknots with deep learning (2 citations)
2. Silane-Coupled Photo-Oxidized Graphene Grids for Controlling Protein–Surface Interactions in Cryo-EM Sample Preparation
3. VGAS: Variance-Reduced Guidance and Adaptive Selection for Training-Free Reward Alignment in Discrete Diffusion
4. Q-BIOLAT: Binary Latent Protein Fitness Landscapes for QUBO-Based Optimization
5. ProteinZero: Self-Improving Protein Generation via Online Reinforcement Learning
6. Biasing Conformational Sampling in AlphaFold 3 and Boltz-2 via Pair Representation Scaling.
7. Early-Enrichment Hit Discovery via Reversible-Work c(t) Estimation in Metadynamics (CTMD)
8. QSAR as a Small-Deformation Theory of Effective Free-Energy Landscapes
9. Microsecond Barrier-Crossing Collapse in Cytochrome c Folding Revealed by Two-Dimensional Fluorescence Lifetime Correlation Spectroscopy
10. Rapid Fabrication of Sub‐100 µm Microstructures In Situ via Femtosecond Laser for Correlative Imaging of Rare Cells
11. Predicting directional flexibility in proteins
12. Convergence Mechanisms of Generative Models in Molecular Conformational Sampling
13. Real-time blind indexing by cross-frame consensus
14. Derivation of the Sample-Size Scaling of TWO-NN Intrinsic-Dimension Estimates from Molecular Dynamics Trajectories
15. Benchmarking Generative AI and Physics-Based Molecular Simulation for Sampling Conformational Heterogeneity in T4 Lysozyme
16. BA-ARAP-NMA: A Local Geometry Control Nonlinear Normal-Mode Analysis Method
17. A regenerating free-energy register for protein-templated period-2 DNA synthesis by Drt3b
18. Advances in Machine Learning for Directed Evolution: A Five-Year Retrospective
19. Systematic In Silico Analysis of Interhelical Electrostatic Interactions in Leucine Zippers
20. Designing and Operating an In-House Cryogenic Electron Microscopy Facility with IT Infrastructure and On-the-Fly Data Processing Pipelines

Sub-Regions

• Machine Learning — 11 papers
• Advanced Electron Microscopy Techniques and Applications — 9 papers
• Machine Learning in Materials Science — 6 papers
• Protein Structure and Dynamics — 6 papers
• Computational Drug Discovery Methods — 3 papers
• Biomolecules — 2 papers