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Journal of Chemical Information and Modeling
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August 24, 2014
Catalytic mechanism of L,D-transpeptidase 2 from Mycobacterium tuberculosis described by a computational approach: insights for the design of new antibiotics drugs
José Rogério A Silva, Adrian E Roitberg, Cláudio Nahum Alves
Journal of the American Chemical Society
|
February 4, 2020
Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different Systems
Vinícius Wilian D Cruzeiro, Gustavo Troiano Feliciano, Adrian E Roitberg
The Journal of Physical Chemistry. B
|
May 13, 2014
Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: a quantum mechanics-molecular mechanics modeling study
Juan A Bueren-Calabuig, Gustavo Pierdominici-Sottile, Adrian E Roitberg
Analytical Biochemistry
|
February 1, 2015
Applicability of fluorescence-based sensors to the determination of kinetic parameters for O₂ in oxygenases
Natali V Di Russo, Steven D Bruner, Adrian E Roitberg
The Journal of Chemical Physics
|
August 24, 2018
Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation
Vinícius Wilian D Cruzeiro, Marcos S Amaral, Adrian E Roitberg
Accounts of Chemical Research
|
March 29, 2014
Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials
Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.
The Journal of Chemical Physics
|
July 12, 2012
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
Sebastian Fernandez-Alberti, Adrian E Roitberg, Tammie Nelson, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 10, 2013
Conformational disorder in energy transfer: beyond Förster theory
Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.
The Journal of Chemical Physics
|
June 21, 2013
Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence
Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.
The Journal of Physical Chemistry. A
|
October 24, 2009
Are current semiempirical methods better than force fields? A study from the thermodynamics perspective
Gustavo de M Seabra, Ross C Walker, Adrian E Roitberg
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of 13
Search research articles
Search
Showing results (41-50 of 121) with videos related to
Sort By:
Page
of 13
Journal of Chemical Information and Modeling
|
August 24, 2014
Catalytic mechanism of L,D-transpeptidase 2 from Mycobacterium tuberculosis described by a computational approach: insights for the design of new antibiotics drugs
José Rogério A Silva, Adrian E Roitberg, Cláudio Nahum Alves
Journal of the American Chemical Society
|
February 4, 2020
Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different Systems
Vinícius Wilian D Cruzeiro, Gustavo Troiano Feliciano, Adrian E Roitberg
The Journal of Physical Chemistry. B
|
May 13, 2014
Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: a quantum mechanics-molecular mechanics modeling study
Juan A Bueren-Calabuig, Gustavo Pierdominici-Sottile, Adrian E Roitberg
Analytical Biochemistry
|
February 1, 2015
Applicability of fluorescence-based sensors to the determination of kinetic parameters for O₂ in oxygenases
Natali V Di Russo, Steven D Bruner, Adrian E Roitberg
The Journal of Chemical Physics
|
August 24, 2018
Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation
Vinícius Wilian D Cruzeiro, Marcos S Amaral, Adrian E Roitberg
Accounts of Chemical Research
|
March 29, 2014
Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials
Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.
The Journal of Chemical Physics
|
July 12, 2012
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
Sebastian Fernandez-Alberti, Adrian E Roitberg, Tammie Nelson, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 10, 2013
Conformational disorder in energy transfer: beyond Förster theory
Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.
The Journal of Chemical Physics
|
June 21, 2013
Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence
Tammie Nelson, Sebastian Fernandez-Alberti, Adrian E Roitberg, et al.
The Journal of Physical Chemistry. A
|
October 24, 2009
Are current semiempirical methods better than force fields? A study from the thermodynamics perspective
Gustavo de M Seabra, Ross C Walker, Adrian E Roitberg
Page
of 13