Clear Sky Science – Articles (en)

Structural basis of GAIN domain autoproteolysis and cleavage-resistance in the adhesion G-protein coupled receptors

2026-04-01

Finite-size effects on lamellar morphology and crystallinity in a crystallizable FENE–LJ polymer model

2026-04-01

The quaternary structure origin of the fibrillation of sickle hemoglobin: a molecular dynamics study

2026-03-27

A general purposed machine learning interatomic potential for Mg-Al-Si-O system suitable for Earth materials at high pressure and temperature conditions

2026-03-26

Scalable foundation interatomic potentials via message-passing pruning and graph partitioning

2026-03-26

Modular large language model agents for multi-task computational materials science

2026-03-21

Dynamic yet well-defined organization of the FUS RGG3 dense phase

2026-03-18

Deep learning modeling of oxygen redistribution and thermal transport in silicon on insulator and buried oxide layers

2026-03-17

Constructing machine learning interatomic potentials with minimum amount of ab initio data

2026-03-12

Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li2C2

2026-03-10

A fluorescent probe under the microscope showing dual recognition of B-DNA and G-quadruplex DNA

2026-03-04

Effect of inclusions on polished Si removal mechanism via MD

2026-03-02

Role of mechanical allostery in kindlin-mediated integrin activation

2026-02-27

Molecular dynamics study on the release of residual stress in milling of 7050 aluminum alloy by ultrasonic treatment

2026-02-26

Atomistic understanding of the impact of radiation on the aqueous leaching of sodium borosilicate glass matrix

2026-02-21

Exploring chemistry and catalysis by biasing skewed distributions via deep learning

2026-02-18

Analysing heat transport in crystalline polymers in real and reciprocal space

2026-02-16

Temperature dependent behavior of hydrogen-bonded liquids: bridging experiments with molecular dynamics and DFT

2026-02-12

Machine learning interatomic potential for the structural properties of iron oxides

2026-02-12

Major aromatic components of Chinese cigar and their mechanisms of action with T1R1 receptors

2026-02-11

Telomeric G-quadruplex intermediates unveiled by complex Markov network analysis

2026-02-09

Environment-adaptive machine-learned force fields for materials under extreme conditions: hafnium and hafnium dioxide polymorphs

2026-02-08

Computational optimization of DEK1 calpain domain solubility through integrated structural modelling and data-driven targeted mutagenesis

2026-01-31

Probing multi-dimensional composition spaces in search of strong metallic alloys

2026-01-28

Lipid Nanoparticle Database towards structure-function modeling and data-driven design for nucleic acid delivery

2026-01-21

Oncogenic PI3Kα variants reveal graded conformational spectrum with mutation-specific cryptic pockets

2026-01-14

MOLECULAR DYNAMICS ARTICLES

Force-free molecular dynamics through autoregressive equivariant networks

Diffusion-Wetting: a universal molecular relation

MOFBuilder: automated end-to-end modeling of MOF dynamics for high-throughput screening

Structural basis of GAIN domain autoproteolysis and cleavage-resistance in the adhesion G-protein coupled receptors

Finite-size effects on lamellar morphology and crystallinity in a crystallizable FENE–LJ polymer model

The quaternary structure origin of the fibrillation of sickle hemoglobin: a molecular dynamics study

A general purposed machine learning interatomic potential for Mg-Al-Si-O system suitable for Earth materials at high pressure and temperature conditions

Scalable foundation interatomic potentials via message-passing pruning and graph partitioning

Modular large language model agents for multi-task computational materials science

Dynamic yet well-defined organization of the FUS RGG3 dense phase

Deep learning modeling of oxygen redistribution and thermal transport in silicon on insulator and buried oxide layers

Constructing machine learning interatomic potentials with minimum amount of ab initio data

Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li2C2

A fluorescent probe under the microscope showing dual recognition of B-DNA and G-quadruplex DNA

Effect of inclusions on polished Si removal mechanism via MD

Role of mechanical allostery in kindlin-mediated integrin activation

Molecular dynamics study on the release of residual stress in milling of 7050 aluminum alloy by ultrasonic treatment

Atomistic understanding of the impact of radiation on the aqueous leaching of sodium borosilicate glass matrix

Exploring chemistry and catalysis by biasing skewed distributions via deep learning

Analysing heat transport in crystalline polymers in real and reciprocal space

Temperature dependent behavior of hydrogen-bonded liquids: bridging experiments with molecular dynamics and DFT

Machine learning interatomic potential for the structural properties of iron oxides

Major aromatic components of Chinese cigar and their mechanisms of action with T1R1 receptors

Telomeric G-quadruplex intermediates unveiled by complex Markov network analysis

Environment-adaptive machine-learned force fields for materials under extreme conditions: hafnium and hafnium dioxide polymorphs

Computational optimization of DEK1 calpain domain solubility through integrated structural modelling and data-driven targeted mutagenesis

Probing multi-dimensional composition spaces in search of strong metallic alloys

Lipid Nanoparticle Database towards structure-function modeling and data-driven design for nucleic acid delivery

Oncogenic PI3Kα variants reveal graded conformational spectrum with mutation-specific cryptic pockets

Deglycosylation induces a novel distal conformation in the mannose receptor CD206