ライフサイエンスコーパス: electrostatic energy

1 dded adhesion within the local region of low electrostatic energy.

2 ding reductions in the supercoil elastic and electrostatic energies.

3 imated from the intramolecular hydrogen bond electrostatic energies.

4 select complexes with lowest desolvation and electrostatic energies.

5 analyzed in terms of both bond distances and electrostatic energies.

6 number of hydrogen bonds or with calculated electrostatic energies alone.

7 f methods for structure-based calculation of electrostatic energies and pK(a) values.

8 defects, adds hydrogen atoms and calculates electrostatic energies and the corresponding electrostat

9 accompanied by a significant lowering of the electrostatic energy and a rise in the surface area of t

10 , allowing us to explore the balance between electrostatic energy and ligand desolvation energy in a

11 is a result of the molecule reaching a lower electrostatic energy and the formation of the highly fol

12 This relationship becomes obscured when electrostatic energies are calculated using Coulomb's la

13 conformations' Trp side chain-Trp side chain electrostatic energies are nearly identical.

14 rges, we measure ~200 millielectron volts of electrostatic energy arising from electron-hole separati

15 on potential energy functions that treat the electrostatic energy as a sum of pairwise Coulombic inte

16 g surfactant Survanta by inducing steric and electrostatic energy barriers analogous to those that pr

17 roughly estimated from the van der Waals and electrostatic energies between the glutathionyl moiety a

18 select among final states that have the same electrostatic energy, but differ dramatically in elastic

19 Accurate prediction of the total electrostatic energy by such force fields necessitates t

20 The electrostatic energy calculated as a function of displac

21 As shown by detailed electrostatic energy calculations, this is the result of

22 In the computational study, the electrostatic energy components have been calculated usi

23 ovskite oxides includes both the elastic and electrostatic energy contributions.

24 actions, and (3) decreased unfavorable total electrostatic energies (Coulombic plus desolvation).

25 Electrostatic energy differences were introduced by vary

26 recent Kv1.2 structure, is used to calculate electrostatic energies during gating.

27 In addition to the electrostatic energy, fast calculations of the forces an

28 compared with differences in the calculated electrostatic energies for a wide range of Cyt/RC config

29 ration scheme to rationally modulate surface electrostatic energies for crystallographic-selective gr

30 s a reasonable description of the underlying electrostatic energies for monovalent ions, but large de

31 um mechanics region and to ensure consistent electrostatic energies for reactants, transition states,

32 o derive the nonlinear Poisson model from an electrostatic energy functional.

33 Sampling the classical electrostatic energy gap for 20 ns, we find that the flu

34 xygens of E148 and the anion moving down the electrostatic energy gradient.

35 e benefits of water-dielectric interfaces in electrostatic energy harvesting.

36 folding, and augmenting them with a focus on electrostatic energies, has led to models that are parti

37 energy (hydrogen bonding, van der Waals, and electrostatic energies), in agreement with previous muta

38 ropy compensates significantly for the large electrostatic energy increase due to closer-packed P bac

39 d is maximum at the surface of each ion, the electrostatic energy is dominated by the Born energy; in

40 The cyt c2 position with the lowest electrostatic energy is very similar to that of the cyt

41 The electrostatic energy landscape was calculated for all pr

42 ant free energy contributions, including the electrostatic energies of the generated charges, the ene

43 ation of the leaving group, and the relative electrostatic energies of the heterocycles in the transi

44 dering only the changes in the corresponding electrostatic energies of the ligands.

45 general relationship between the calculated electrostatic energy of a charged residue and its degree

46 curvature stress, due to alterations in the electrostatic energy of dioleoylphosphatidylserine bilay

47 the electron density, we then calculated the electrostatic energy of interaction using EPMM.

48 Here, we calculated the electrostatic energy of interactions and its per-ring co

49 imple model is described for calculating the electrostatic energy of lipid domains at the air-water i

50 cture in the dataset we calculated the total electrostatic energy of the binding and its two componen

51 ence in ion binding, not a difference in the electrostatic energy of the condensed state as previousl

52 The electrostatic energy of the system appears to reproduce

53 rate of PTR in proteins is determined by the electrostatic energy of the transferred proton as long a

54 Maneuvers that decrease the electrostatic energy of the unperturbed bilayer promote

55 favor the complex formation while the total electrostatic energy predominantly opposes the binding.

56 ole in stabilizing the micelles, whereas the electrostatic energies present a stable but minor energe

57 occupancy could be due to a decrease in the electrostatic energy profile for K(+) throughout the por

58 x-rays reveal a highly ordered state with an electrostatic energy significantly exceeding the thermal

59 he example of polymer dielectrics design for electrostatic energy storage applications.

60 The resulting electrostatic energy surface exhibits a series of deep e

61 implementation that allows the inclusion of electrostatic energy terms, important to the interaction

62 n contribution to the binding is usually the electrostatic energy, the geometries are not always dete

63 The bilayer electrostatic energy thus can affect membrane protein st

64 the corresponding large reduction in overall electrostatic energy (which would otherwise arise from p

65 n of shape complementarity, desolvation, and electrostatic energies, which suggests a dimeric arrange

66 ion enhances dipolar interactions and lowers electrostatic energy, which may provide an energy source