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Hyesu Jang

Hyesu Jang

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List of child parameters of t70

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  • Goal: test separation of torsions having sp2 carbon attached to the amide nitrogen from t70c

  • param modification:

    • t70e [#1:1]-[#7X3:2](-[#6X3])-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1]

  • resulting parameters:

k1*(1+cos(2*theta-180)) + k2*(1+cos(1*theta))

t70c

[#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1]

 k1=2.49e+00, k2=1.43e+00

t70e

[#1:1]-[#7X3:2](-[#6X3])-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1]

k1=2.44e+00, k2=6.04e-01

...

  • Goal: test separation of torsions having sp2 carbon attached to the amide nitrogen from t70c + consideration of cis/trans preference of amide with sp3 N attached to the amide carbon

  • param modification:

    • t70e [#1:1]-[#7X3:2](-[#6X3])-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1] (between t70c and t70d)

    • t70f [#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#7X3] (after t70d)

  • resulting parameters:

k1*(1+cos(2*theta-180)) + k2*(1+cos(1*theta))

t70c

[#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1]

 k1=2.49e+00, k2=1.54e+00

t70e

[#1:1]-[#7X3:2](-[#6X3])-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1]

k1=2.47e+00, k2=9.12e-01

t70d

[*:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#7X3]

k1=6.08e-01

t70f

[#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#7X3]

k1=6.98e-01 , k2=8.60e-01

...

  • param modification:

    • t70e [#1:1]-[#7X3:2](-@[#6X3](-@[#8,#16]))-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1] (between t70c and t70d)

    • t70f [#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#7X3] (after t70d)

...