Solvent effect on the conformation of the Hoechst 33258 agent

Anne Marie Sapse; Mihaly Mezei; Iuli Karakhanov; Duli C. Jain

doi:10.1016/s0166-1280(96)04861-0

Solvent effect on the conformation of the Hoechst 33258 agent

Anne Marie Sapse, Mihaly Mezei, Iuli Karakhanov, Duli C. Jain

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The conformational preferences of the Hoechst 33258 agent were studied with ab initio, semiempirical molecular orbital, electrostatic calculations and by Monte Carlo free energy simulations with explicit solvent representation using the adaptive umbrella sampling method. The semiempirical approach to calculating the solvation free energies was found in qualitative agreement with the Monte Carlo result. The optimal conformation in the solvent was found to be close to the previously calculated optimal conformation for binding.

Original language	English
Pages (from-to)	25-30
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	393
Issue number	1-3 SPEC. ISS.
DOIs	https://doi.org/10.1016/s0166-1280(96)04861-0
State	Published - 21 Apr 1997

Keywords

Adaptive umbrella sampling
Amsol
Hartree-Fock
Hoechst 33258 agent
Monte Carlo

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10.1016/s0166-1280(96)04861-0

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title = "Solvent effect on the conformation of the Hoechst 33258 agent",

abstract = "The conformational preferences of the Hoechst 33258 agent were studied with ab initio, semiempirical molecular orbital, electrostatic calculations and by Monte Carlo free energy simulations with explicit solvent representation using the adaptive umbrella sampling method. The semiempirical approach to calculating the solvation free energies was found in qualitative agreement with the Monte Carlo result. The optimal conformation in the solvent was found to be close to the previously calculated optimal conformation for binding.",

keywords = "Adaptive umbrella sampling, Amsol, Hartree-Fock, Hoechst 33258 agent, Monte Carlo",

author = "Sapse, \{Anne Marie\} and Mihaly Mezei and Iuli Karakhanov and Jain, \{Duli C.\}",

year = "1997",

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T1 - Solvent effect on the conformation of the Hoechst 33258 agent

AU - Sapse, Anne Marie

AU - Mezei, Mihaly

AU - Karakhanov, Iuli

AU - Jain, Duli C.

PY - 1997/4/21

Y1 - 1997/4/21

N2 - The conformational preferences of the Hoechst 33258 agent were studied with ab initio, semiempirical molecular orbital, electrostatic calculations and by Monte Carlo free energy simulations with explicit solvent representation using the adaptive umbrella sampling method. The semiempirical approach to calculating the solvation free energies was found in qualitative agreement with the Monte Carlo result. The optimal conformation in the solvent was found to be close to the previously calculated optimal conformation for binding.

AB - The conformational preferences of the Hoechst 33258 agent were studied with ab initio, semiempirical molecular orbital, electrostatic calculations and by Monte Carlo free energy simulations with explicit solvent representation using the adaptive umbrella sampling method. The semiempirical approach to calculating the solvation free energies was found in qualitative agreement with the Monte Carlo result. The optimal conformation in the solvent was found to be close to the previously calculated optimal conformation for binding.

KW - Adaptive umbrella sampling

KW - Amsol

KW - Hartree-Fock

KW - Hoechst 33258 agent

KW - Monte Carlo

UR - https://www.scopus.com/pages/publications/0041763198

U2 - 10.1016/s0166-1280(96)04861-0

DO - 10.1016/s0166-1280(96)04861-0

M3 - Article

AN - SCOPUS:0041763198

SN - 0166-1280

VL - 393

SP - 25

EP - 30

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3 SPEC. ISS.

ER -

Solvent effect on the conformation of the Hoechst 33258 agent

Abstract

Keywords

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