Posts Tagged ‘gpmtg’

Multistep nucleation of nanocrystals in aqueous solution : Nature Chemistry : Nature Research

October 1, 2017

Multistep nucleation of nanocrystals in…solution
http://www.Nature.com/nchem/journal/v9/n1/full/nchem.2618.html Creation of Au-Au pair, expelling water, drives cluster formation

QT:{{”
To explain how the gold-rich aqueous phase forms and breaks down in Figures 1A and 2A, we
performed ab-initio calculations of a hydrated gold atom pair (Figure 4). This hydrated atom pair
becomes ionized when brought closer together: the left gold atom plus two nearby water molecules
form a linear cationic coordination complex, [Au(H2O)2]+1, while the right gold atom becomes an
anion surrounded by a simple hydration shell. Other (square planar and linear) complexes involving
chloride and hydroxide ligands may also participate, depending on pH (26, 33) (Section SI2). For
nanoclusters to form inside the gold-rich aqueous phase, pairs of gold atoms within it must be partially
dehydrated. In our calculations (Figure 4), this dehydration is delayed by a 7.6 kcal/mol (12.9 kBT)
energy barrier required to breakdown the linear cationic complex (close to the gold anion).
“}}

also:
https://arxiv.org/abs/1605.04632

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Protein Structural Memory Influences Ligand Binding Mode(s) and Unbinding Rates – Journal of Chemical Theory and Computation (ACS Publications)

September 4, 2017

Structural Memory Influences Ligand-Binding Mode http://pubs.ACS.org/doi/abs/10.1021/acs.jctc.5b01052 Rearrangement of #solvation layer is ~100x slower than unbinding

J Chem Theory Comput. 2016 Mar 8;12(3):1393-9. doi:
10.1021/acs.jctc.5b01052. Epub 2016 Feb 3.

Xu M, Caflisch A, Hamm P.

A Proteome-wide Fission Yeast Interactome Reveals Network Evolution Principles from Yeasts to Human: Cell

February 24, 2017

FissionNet: Proteome-wide [pombe] Interactome Reveals #Network Evolution Principles
http://www.Cell.com/cell/abstract/S0092-8674(15)01556-1 Involving ~1300 soluble proteins

Protein-structure-guided discovery of functional mutations across 19 cancer types : Nature Genetics : Nature Research

December 11, 2016

Protein-structure-guided discovery of functional mutations across 19 #cancer types http://www.nature.com/ng/journal/v48/n8/abs/ng.3586.html Cancer3D relates SNVs to drugs

http://www.nature.com/ng/journal/v48/n8/abs/ng.3586.html

Skhizein: a really nice animation on today’s grpmtg

December 9, 2016

https://vimeo.com/36824575

PLOS Computational Biology: PredictSNP: Robust and Accurate Consensus Classifier for Prediction of Disease-Related Mutations

November 28, 2016

PredictSNP…Consensus Classifier for Prediction of Disease-Related
Mutations http://journals.PLOS.org/ploscompbiol/article?id=10.1371/journal.pcbi.1003440 Demo of various #ensemble approaches

Frustration in biomolecules | Quarterly Reviews of Biophysics | Cambridge Core

November 1, 2016

#Frustration in biomolecules
https://www.cambridge.org/core/journals/quarterly-reviews-of-biophysics/article/frustration-in-biomolecules/DECEA176849986FC11DB079C1EB4B24A Reviews the field: how large molecules pay a local price to achieve global stability

PLOS Computational Biology: PredictSNP2: A Unified Platform for Accurately Evaluating SNP Effects by Exploiting the Different Characteristics of Variants in Distinct Genomic Regions

October 9, 2016

PredictSNP2: A Unified Platform http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1004962 Ensembles many scores for the impact of non-coding variants, including #FunSeq

Elucidating Molecular Motion through Structural and Dynamic Filters of Energy-Minimized Conformer Ensembles

September 30, 2016

Elucidating Molecular Motion (compatible w. #NMR relaxation times) through…Filters of Energy-Minimized…Ensembles
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3983377

Predicting peptide binding sites on protein surfaces by clustering chemical interactions – Yan – 2014 – Journal of Computational Chemistry – Wiley Online Library

July 4, 2016

Predicting peptide binding sites on protein surfaces by ACCLUSTER http://onlinelibrary.wiley.com/doi/10.1002/jcc.23771/abstract #Chemical interactions out perform pure #packing