Alexander MacKerell

93PUBLICATIONS
240CO-AUTHORS
OptimisationChemical thermodynamics and energeticsBiological adaptationPredictive and prognostic markersPharmaceutical delivery technologies
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Publications (93)

|Aug 25, 2026
Precomputed grid potential (PGP) method: Exact reciprocal-space acceleration of particle mesh Ewald for Monte Carlo simulations.

|Jul 10, 2026
Molecular Interpretation of Temperature-Induced DNA Melting Monitored through Base Dipole Moment Changes as a Surrogate of the Hypochromic Shift.

|Jun 07, 2026
Agonist-specific conformational dynamics at the β2-adrenoceptor dictate allosteric modulation of Gαs signalling and bronchodilation.

|Apr 06, 2026
Targeting conserved domains of hypoxia-inducible factors for cancer therapy.

Shaima Salman, Tina Y Huang, Yousang Hwang

|Dec 19, 2025
Computational Modeling of PROTAC Ternary Complexes as Ensembles Using SILCS-xTAC.

Erik B Nordquist, Mingtian Zhao, Wenbo Yu

|Oct 03, 2025
Prediction of TdP Arrhythmia Risk Through Molecular Simulations of Conformation-specific Drug Interactions with the hERG K+, Nav1.5, and Cav1.2 Channels.

Kyle C Rouen, Kush Narang, Yanxiao Han

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Frequent Collaborators

13 joint publications

Wenbo Yu

13 joint publications

Benoı T Roux

9 joint publications

Anmol Kumar

7 joint publications

Justin A Lemkul