QUELO CASE STUDIES - SUPPORTING DATA
====================================

Quantum Simulation Technologies, Inc. - https://qsimulate.com - info@qsimulate.com


ABOUT THIS DATA
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Data herein were collected in the research supported by NIGMS of the
National Institutes of Health under grant number 2R44GM152994.


VERSION
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QUELO v2.3.2 was released on July 30, 2026.


ABOUT QUELO
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QUELO is QSimulate's free energy perturbation (FEP) platform for drug
lead optimization. It predicts how strongly related drug candidates
bind to a protein target, using quantum mechanics (QM/MM) and
machine-learned force fields. That includes covalent inhibitors and
charge-changing modifications.

Each case study below contains the inputs needed to set up the
calculation in QUELO and the free energy result.


CONTENTS
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JAK1_QM_charge_change/     JAK1 kinase. Quantum FEP, including
                           charge-changing perturbations.

WRN_Helicase_covalent/     WRN helicase. Covalent FEP.

JACS_2015/                 Standard 7-target FEP benchmark (Wang et
                           al., 2015), run with default settings.

PDE10_adaptive_QM_water/   PDE10. Quantum FEP with adaptive QM water.

FGFR4_covalent/            FGFR4. Covalent FEP.
