PrimeX and the Schrödinger computational chemistry suite of programs
Bell, J.A.,
Cao, Y.,
Gunn, J.R.,
Day, T.,
Gallicchio, E.,
Zhou, Z.,
Levy, R. and
Farid, R.,
International Tables for Crystallography
(2012).
Vol. F,
ch. 18.10,
pp. 534-538
[ doi:10.1107/97809553602060000864 ]
simulated annealing refinement. Proc. Natl Acad. Sci. USA, 94, 5018–5023. Google Scholar
Banks, J. L., Beard, H. S., Cao, Y., Cho, A. E., Damm, W.,
Farid,
R., Felts, A. K., Halgren, T. A., Mainz, D. T., Maple, J. R., Murphy, R., Philipp, D ...
Computational environment
Bell, J.A.,
Cao, Y.,
Gunn, J.R.,
Day, T.,
Gallicchio, E.,
Zhou, Z.,
Levy, R. and
Farid, R.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.10.2,
pp. 534-535
[ doi:10.1107/97809553602060000864 ]
[
more
results from section 18.10.2 in volume F]
PrimeX implementation and theory
Bell, J.A.,
Cao, Y.,
Gunn, J.R.,
Day, T.,
Gallicchio, E.,
Zhou, Z.,
Levy, R. and
Farid, R.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.10.4,
pp. 536-538
[ doi:10.1107/97809553602060000864 ]
likelihood enhances crystallographic simulated annealing refinement. Proc. Natl Acad. Sci. USA, 94, 5018–5023. Google Scholar
Banks, J. L., Beard, H. S., Cao, Y., Cho, A. E., Damm, W.,
Farid,
R., Felts, A. K., Halgren, T. A., Mainz, D ...
[
more
results from section 18.10.4 in volume F]
Achieving the mission of PrimeX
Bell, J.A.,
Cao, Y.,
Gunn, J.R.,
Day, T.,
Gallicchio, E.,
Zhou, Z.,
Levy, R. and
Farid, R.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.10.3,
pp. 535-536
[ doi:10.1107/97809553602060000864 ]
[
more
results from section 18.10.3 in volume F]
Introduction
Bell, J.A.,
Cao, Y.,
Gunn, J.R.,
Day, T.,
Gallicchio, E.,
Zhou, Z.,
Levy, R. and
Farid, R.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.10.1,
pp. 534-534
[ doi:10.1107/97809553602060000864 ]
[
more
results from section 18.10.1 in volume F]
Conclusion
Bell, J.A.,
Cao, Y.,
Gunn, J.R.,
Day, T.,
Gallicchio, E.,
Zhou, Z.,
Levy, R. and
Farid, R.,
International Tables for Crystallography
(2012).
Vol. F,
Section 18.10.5,
pp. 538-538
[ doi:10.1107/97809553602060000864 ]
