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(Chemical) Bonding is what makes life possible

Ana Rita Calixto

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ana.rita.calixto@fc.up.pt

Research group
High Performance Computing in Molecular Modelling

Position
Researcher

ORCID0000-0002-1123-0413
Researcher IDADA-6749-2022
Ciência IDA318-F7AE-A46A

Representative Publications

Reaction Mechanism of Human Renin Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
10.1021/cs500497f
A Buried Water Molecule Influences Reactivity in α-Amylase on a Subnanosecond Time Scale
10.1021/acscatal.7b04400
Influence of Frozen Residues on the Exploration of the PES of Enzyme Reaction Mechanisms
10.1021/acs.jctc.7b00768
Conformational diversity induces nanosecond-timescale chemical disorder in the HIV-1 protease reaction pathway
10.1039/c9sc01464k
GTP Hydrolysis Without an Active Site Base: A Unifying Mechanism for Ras and Related GTPases
10.1021/JACS.9B03193