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Interpreting solution X-ray scattering data using molecular simulations
Small-angle and wide-angle X-ray scattering in solution (SAXS, WAXS, SWAXS) is an increasingly accurate method for obtaining …
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Interpreting solution X-ray scattering data using molecular simulations
A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target membrane insertion
The Rift Valley fever virus (RVFV) is transmitted by infected mosquitoes, causing severe disease in humans and livestock across Africa. …
P. Guardado-Calvo, Kalina Atkovska, S. A. Jeffers, N. Grau, M. Backovic, J. Pérez-Vargas, S. M. de Boer, M. A. Tortorici, G. Pehau-Arnaudet, J. Lepault, P. England, P. J. Rottier, B. J. Bosch, Jochen Hub, F. A. Rey
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A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target membrane insertion
Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics
Small-angle X-ray scattering is an increasingly popular technique used to detect protein structures and ensembles in solution. However, …
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Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics
Energetics and mechanism of anion permeation across formate-nitrite transporters
Formate-nitrite transporters (FNTs) facilitate the translocation of monovalent polyatomic anions, such as formate and nitrite, across …
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Energetics and mechanism of anion permeation across formate-nitrite transporters
Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes
Various biophysical processes involve the formation of aqueous pores over lipid membranes, including processes of membrane fusion, …
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Probing a Continuous Polar Defect: A Reaction Coordinate for Pore Formation in Lipid Membranes
Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM
Membrane channels facilitate the efficient and selective flux of various solutes across biological membranes. A common approach to …
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Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM
Disentangling polydispersity in the PCNA−p15PAF complex, a disordered, transient and multivalent macromolecular assembly
The intrinsically disordered p15$^{PAF}$ regulates DNA replication and repair when interacting with the Proliferating Cell Nuclear …
Tiago N. Cordeiro, Po-chia Chen, Alfredo De Biasio, Nathalie Sibille, Francisco J. Blanco, Jochen Hub, Ramon Crehuet, Pau Bernadó
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Disentangling polydispersity in the PCNA−p15PAF complex, a disordered, transient and multivalent macromolecular assembly
Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs
Molecular dynamics simulations are capable of predicting the permeability of lipid membranes for drug-like solutes, but the …
Naomi Nitschke, Kalina Atkovska, Jochen Hub
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Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs
Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin
“Protein quake” denotes the dissipation of excess energy across a protein, in response to a local perturbation such as the breaking of …
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Ultrafast anisotropic protein quake propagation after CO photodissociation in myoglobin
Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects
Transmembrane pores play an important role in various biophysical processes such as membrane permeation, membrane fusion, and …
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Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects