<p>This figure shows one entire 30 ns run for both panels (a) and (b). The energies shown are the hydrophobic/hydrophilic energy (blue curve) and the hydrogen bonding energy (green curve). The total potential energy is shown in red.</p
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
a<p>H-bond energy for the backbone-backbone type.</p>b<p>H-bond energy for the sidechain-backbone an...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
<p>Relative magnitude of the average hydrogen bonding energy (solid line) versus the total average e...
<p>Free energies (in kcal mol<sup>−1</sup>) relative to the reactants were computed in aqueous solut...
<p>The interfacial potential energy is decomposed into hydrophobic energy and electrostatic energy ...
Author Institution: Air Force Cambridge Research Laboratories, L. G. Hanscom FieldThe potential ener...
This research was sponsored by the U. S. Atomic Energy Commission under contract with Union Carbide ...
A potential energy surface (PES) for a diatomic molecule interacting with a solid surface was constr...
<p>The total energies of S188V-3CP and DehE-3CP during 10,000-ps simulations.</p
<p>Total energies of dipole configurations (I) and (II). Dashed line–sum of dipole-dipole interactio...
<p>(a) Inter-molecular potential energy as a function of time for the simulations in water and diffe...
<p>(A) Pair interactions from the ligand NDL <i>versus</i> protein (black line), and NDL <i>versus</...
International audienceIt is now well admitted that hydrophobic interactions and hydrogen bonds are t...
Wu T, Manthe U. A potential energy surface construction scheme for accurate reaction rate calculatio...
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
a<p>H-bond energy for the backbone-backbone type.</p>b<p>H-bond energy for the sidechain-backbone an...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
<p>Relative magnitude of the average hydrogen bonding energy (solid line) versus the total average e...
<p>Free energies (in kcal mol<sup>−1</sup>) relative to the reactants were computed in aqueous solut...
<p>The interfacial potential energy is decomposed into hydrophobic energy and electrostatic energy ...
Author Institution: Air Force Cambridge Research Laboratories, L. G. Hanscom FieldThe potential ener...
This research was sponsored by the U. S. Atomic Energy Commission under contract with Union Carbide ...
A potential energy surface (PES) for a diatomic molecule interacting with a solid surface was constr...
<p>The total energies of S188V-3CP and DehE-3CP during 10,000-ps simulations.</p
<p>Total energies of dipole configurations (I) and (II). Dashed line–sum of dipole-dipole interactio...
<p>(a) Inter-molecular potential energy as a function of time for the simulations in water and diffe...
<p>(A) Pair interactions from the ligand NDL <i>versus</i> protein (black line), and NDL <i>versus</...
International audienceIt is now well admitted that hydrophobic interactions and hydrogen bonds are t...
Wu T, Manthe U. A potential energy surface construction scheme for accurate reaction rate calculatio...
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
a<p>H-bond energy for the backbone-backbone type.</p>b<p>H-bond energy for the sidechain-backbone an...
<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To fac...
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