M. Wall

MDRepo - an open environment for data warehousing and knowledge discovery from molecular dynamics simulations

MDRepo provides an open repository for storing and analyzing molecular dynamics simulations to support drug discovery and structural biology research.

Drug resistant Mycobacterium tuberculosis strains have altered cell envelope hydrophobicity that influences infection outcomes in human macrophages

This study examines changes in cell envelope lipids of drug-resistant Mycobacterium tuberculosis strains and their impact on macrophage interactions.

Short periods of decreased water flow may modulate long-term ocean acidification in reef-building corals

This study investigates how short periods of decreased water flow affect coral physiology under ocean acidification, finding species-specific responses and potential mitigation of OA effects.

Trade-offs in a reef-building coral after six years of thermal acclimation

This study shows that reef-building corals acclimate to elevated temperatures by increasing energy storage but at the cost of reduced skeletal growth, with potential implications for reef development.

CyVerse: Cyberinfrastructure for Open Science

The paper describes CyVerse, an open-source cyberinfrastructure platform for life sciences, and outlines a strategic blueprint for managing SaaS and IaC as free and open-source software.

Natural thermal stress-hardening of corals through cold temperature pulses in the Thai Andaman Sea

This study shows that cold temperature pulses induce stress-hardening in corals, increasing their heat resistance, and that this effect diminishes when the stimulus is absent.

Dysregulated expression of Hoxa1 isoforms in hematopoietic stem and progenitor cells causes myelodysplastic syndromes.

This study shows that dysregulated Hoxa1 isoforms in hematopoietic stem and progenitor cells cause myelodysplastic syndromes and provide mouse models for disease progression.

Srsf2P95H/+ co-operates with loss of TET2 to promote myeloid bias and initiate a chronic myelomonocytic leukemia like disease in mice.

This paper shows that Srsf2P95H/+ and Tet2 loss cooperate in mice to cause a CMML-like disease with myeloid bias and monocytosis.

Deciphering the Agonist Binding Mechanism to the Adenosine A1 Receptor

The paper uses molecular dynamics simulations and mutagenesis to study agonist binding to the A1 receptor, identifying new residues and binding modes of CPA-related ligands.

Selective activation of Gαob by an adenosine A1 receptor agonist elicits analgesia without cardiorespiratory depression

The paper identifies BnOCPA as an A1R agonist that selectively activates Gαob, providing analgesia without cardiorespiratory depression.

Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline protein

This study uses MD simulations of a crystalline protein to analyze collective motions, finding liquid-like motions dominate inter-protein dynamics while rigid-body motions are present but subsumed within the overall liquid-like behavior.

Cep55 overexpression promotes genomic instability and tumorigenesis in mice

This study shows that Cep55 overexpression causes genomic instability and tumorigenesis in mice by promoting mitotic errors and disrupting DNA repair mechanisms.

Bringing Diffuse X-ray Scattering Into Focus

This paper discusses the potential of diffuse X-ray scattering to model protein motions with atomic detail by addressing its origins in protein crystallography.

Internal Protein Motions in Molecular Dynamics Simulations of Bragg and Diffuse X-ray Scattering

This study improves molecular dynamics simulations of X-ray scattering by using a 2x2x2 supercell model, showing internal protein motions dominate over rigid packing interactions.