Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

Crowding in Cellular Environments at an Atomistic Level from Computer Simulations

(2017) Michael Feig et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Balanced Protein–Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association

(2014) Robert B. Best et al.   Journal of Chemical Theory and Computation

Differential Control of Heme Reactivity in Alpha and Beta Subunits of Hemoglobin: A Combined Raman Spectroscopic and Computational Study

(2014) Eric M. Jones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hemoglobin Bohr Effects: Atomic Origin of the Histidine Residue Contributions

(2013) Guishan Zheng et al.   BIOCHEMISTRY

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Role of the Subunit Interactions in the Conformational Transitions in Adult Human Hemoglobin: An Explicit Solvent Molecular Dynamics Study

(2012) Olaniyi K. Yusuff et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Self-Diffusion and Viscosity in Electrolyte Solutions

(2012) Jun Soo Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation

(2010) Jochen S. Hub et al.   PLoS Computational Biology

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Macromolecular Crowding and Confinement: Biochemical, Biophysical, and Potential Physiological Consequences

(2008) Huan-Xiang Zhou et al.   Annual Review of Biophysics

Hemoglobin research and the origins of molecular medicine

(2008) A. N. Schechter   BLOOD

Allostery and cooperativity revisited

(2008) Qiang Cui et al.   PROTEIN SCIENCE