Atomic coordinates and molecular conformation of yeast phenylalanyl tRNA. An independent investigation.

This article discusses the importance, style, and contents of the Kitáb-i-Íqán (the Book of Certitude) by Bahá’u’lláh. The five major themes of the book—the True Seeker and the Conditions and Constraints of an Independent Investigation of Truth; Rebirth of Spirituality; Subjects Related to Christianity and Islam; the Bábí Dispensation; and the Process of Revelation—are then succinctly yet perceptively summarized.

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Faculty Opinions recommendation of Molecular conformation of a peptide fragment of transthyretin in an amyloid fibril.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1010558.176464 ◽

2002 ◽

Author(s):

H Jane Dyson

Keyword(s):

Amyloid Fibril ◽

Molecular Conformation ◽

Peptide Fragment

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Homologation: A Versatile Molecular Modification Strategy to Drug Discovery

Current Topics in Medicinal Chemistry ◽

10.2174/1568026619666190808145235 ◽

2019 ◽

Vol 19 (19) ◽

pp. 1734-1750 ◽

Cited By ~ 2

Author(s):

Lídia M. Lima ◽

Marina A. Alves ◽

Daniel N. do Amaral

Keyword(s):

Protein Structure ◽

Homologous Series ◽

Molecular Conformation ◽

Chemical Properties ◽

Lead Optimization ◽

Pharmacokinetic Property ◽

Molecular Modification ◽

Physico Chemical ◽

Pharmacokinetic Properties ◽

Lead Identification

Homologation is a concept introduced by Gerhard in 1853 to describe a homologous series in organic chemistry. Since then, the concept has been adapted and used in medicinal chemistry as one of the most important strategies for molecular modification. The homologation types, their influence on physico-chemical properties and molecular conformation are presented and discussed. Its application in lead-identification and lead optimization steps, as well as its impact on pharmacodynamics/pharmacokinetic properties and on protein structure is highlighted from selected examples. • Homologation: definition and types • Homologous series in nature • Comparative physico-chemical and conformational properties • Application in lead-identification and lead-optimization • Impact on pharmacodynamic property • Impact on pharmacokinetic property • Impact on protein structure • Concluding remarks • Acknowledgment • References

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Temperature Dependence of Molecular Conformation, Dynamics, and Chemical Shift Anisotropy of α,α-Trehalose in D2O by NMR Relaxation

Journal of the American Chemical Society ◽

10.1021/ja962807q ◽

1997 ◽

Vol 119 (6) ◽

pp. 1336-1345 ◽

Cited By ~ 39

Author(s):

Gyula Batta ◽

Katalin E. Kövér ◽

Jacquelyn Gervay ◽

Miklós Hornyák ◽

Gareth M. Roberts

Keyword(s):

Chemical Shift ◽

Temperature Dependence ◽

Molecular Conformation ◽

Chemical Shift Anisotropy ◽

Nmr Relaxation

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Crystal structure of K[Hg(SCN)3] – a redetermination

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536814013403 ◽

2014 ◽

Vol 70 (9) ◽

pp. i46-i46 ◽

Cited By ~ 1

Author(s):

Matthias Weil ◽

Thomas Häusler

Keyword(s):

Crystal Structure ◽

Room Temperature ◽

Three Dimensional ◽

Lattice Parameters ◽

Bond Lengths ◽

Dimensional Network ◽

Anisotropic Displacement Parameters ◽

Precision And Accuracy ◽

Standard Deviations ◽

Atomic Coordinates

The crystal structure of the room-temperature modification of K[Hg(SCN)3], potassium trithiocyanatomercurate(II), was redetermined based on modern CCD data. In comparison with the previous report [Zhdanov & Sanadze (1952).Zh. Fiz. Khim.26, 469–478], reliability factors, standard deviations of lattice parameters and atomic coordinates, as well as anisotropic displacement parameters, were revealed for all atoms. The higher precision and accuracy of the model is, for example, reflected by the Hg—S bond lengths of 2.3954 (11), 2.4481 (8) and 2.7653 (6) Å in comparison with values of 2.24, 2.43 and 2.77 Å. All atoms in the crystal structure are located on mirror planes. The Hg2+cation is surrounded by four S atoms in a seesaw shape [S—Hg—S angles range from 94.65 (2) to 154.06 (3)°]. The HgS4polyhedra share a common S atom, building up chains extending parallel to [010]. All S atoms of the resulting1∞[HgS2/1S2/2] chains are also part of SCN−anions that link these chains with the K+cations into a three-dimensional network. The K—N bond lengths of the distorted KN7polyhedra lie between 2.926 (2) and 3.051 (3) Å.

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Vibrational spectra and molecular conformation of ciliatine

Journal of Molecular Structure ◽

10.1016/0022-2860(93)80201-6 ◽

1993 ◽

Vol 298 ◽

pp. 1-11 ◽

Cited By ~ 2

Author(s):

Keiichi Ohno ◽

Yoshitaka Mandai ◽

Hiroatsu Matsuura

Keyword(s):

Vibrational Spectra ◽

Molecular Conformation

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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and H β protons

Journal of Computational Chemistry ◽

10.1002/jcc.26695 ◽

2021 ◽

Author(s):

Emilia A. Lubecka ◽

Adam Liwo

Keyword(s):

Nuclear Magnetic Resonance ◽

Protein Structure ◽

Magnetic Resonance ◽

Coarse Grained ◽

Structure Modeling ◽

Protein Structure Modeling ◽

Analytical Estimation ◽

Atomic Coordinates ◽

Nuclear Magnetic

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Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?

International Journal of Molecular Sciences ◽

10.3390/ijms22105212 ◽

2021 ◽

Vol 22 (10) ◽

pp. 5212

Author(s):

Andrzej Bak

Keyword(s):

Molecular Conformation ◽

Graphics Processing Unit ◽

Processing Unit ◽

Diverse Range ◽

Current State ◽

Gpu Clusters ◽

Pharmacophore Hypothesis ◽

Rising Power ◽

Graphics Processing ◽

Ligand Conformation

A key question confronting computational chemists concerns the preferable ligand geometry that fits complementarily into the receptor pocket. Typically, the postulated ‘bioactive’ 3D ligand conformation is constructed as a ‘sophisticated guess’ (unnecessarily geometry-optimized) mirroring the pharmacophore hypothesis—sometimes based on an erroneous prerequisite. Hence, 4D-QSAR scheme and its ‘dialects’ have been practically implemented as higher level of model abstraction that allows the examination of the multiple molecular conformation, orientation and protonation representation, respectively. Nearly a quarter of a century has passed since the eminent work of Hopfinger appeared on the stage; therefore the natural question occurs whether 4D-QSAR approach is still appealing to the scientific community? With no intention to be comprehensive, a review of the current state of art in the field of receptor-independent (RI) and receptor-dependent (RD) 4D-QSAR methodology is provided with a brief examination of the ‘mainstream’ algorithms. In fact, a myriad of 4D-QSAR methods have been implemented and applied practically for a diverse range of molecules. It seems that, 4D-QSAR approach has been experiencing a promising renaissance of interests that might be fuelled by the rising power of the graphics processing unit (GPU) clusters applied to full-atom MD-based simulations of the protein-ligand complexes.

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