3 papers
physics.bio-ph2024
Compound Mutations in the Abl1 Kinase Cause Inhibitor Resistance by Shifting DFG Flip Mechanisms and Relative State Populations
Gabriel Monteiro da Silva, Kyle Lam, David C. Dalgarno +1
The intrinsic dynamics of most proteins are central to their function. Protein tyrosine kinases such as Abl1 undergo significant conformational changes that modulate their activity…
cond-mat.str-el2023
Disentangling the Physics of the Attractive Hubbard Model via the Accessible and Symmetry-Resolved Entanglement Entropies
Tong Shen, Hatem Barghathi, Adrian Del Maestro +1
The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and assoc…
physics.atom-ph2023
VMC Optimization of Ultra-Compact, Explicitly-Correlated Wave Functions of the Li Isoelectronic Sequence in Its Lowest 1s2s2p Quartet State
D. J. Nader, B. M. Rubenstein
A compact yet accurate approach for representing the wave functions of members of the He and Li isoelectronic series is using explicitly correlated wave functions. These wave funct…