R. C. Wade

This paper develops a synthetic peptide S100A1ct that improves cardiac function and survival in heart failure models by enhancing Ca2+ cycling and targeting SERCA2a and RyR2.

This study identifies a SUMO interacting motif in S100A1 that regulates its post-translational stability through SUMO-mediated interactions.

The paper introduces parameters for simulating dodecylphosphocholine in Martini 3 to enable protein insertion into micelles and bilayers by adjusting protein-water interactions.

The paper combines experiments and molecular simulations to identify optimal drug-salt-polymer combinations for improving biopharmaceutical performance of poorly water-soluble drugs.

This study examines how protein crowders affect the diffusion of small molecules, finding varied impacts based on molecular interactions and self-aggregation.

This study investigates whether A-tract mediated linker histone orientation affects trinucleosome compaction and stability, finding no significant differences in compaction or stability between DNA sequences with different A-tract positions.

The paper develops a multiscale method to compute gated ligand binding using molecular dynamics and Brownian dynamics simulations, applied to HIV-1 protease to quantify conformational gating effects on drug binding kinetics.

This paper uses {tau}RAMD simulations to study GPCR ligand dissociation rates and mechanisms, showing agreement with conventional MD simulations and revealing effects of allosteric modulation.

The paper identifies a blueprint for high affinity SARS-CoV-2 Mpro inhibitors by analyzing protein dynamics and redefining druggability through virtual screening and pharmacophore modeling.

This paper uses single-pair FRET to show that the linker histone H1.0b binds on-dyad to A-tract DNA via minor groove recognition, revealing a new mechanism for AT-rich DNA binding.

This study investigates the structural and functional interactions between membrane-bound CYP 1A1 and CPR, identifying ET-compatible arrangements and explaining lower ET rates compared to bacterial CYPs.

The paper shows that halogen-aromatic π-interactions increase inhibitor residence time in kinase-inhibitor complexes, providing a strategy to improve drug efficacy and selectivity.