Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes [PDF]
, 2017 A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and ...
arxiv +1 more source
Structural and dynamic properties of SPC/E water
, 2010 I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model.
Eisenberg, M. G. Campo
core +2 more sources
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia [PDF]
, 2003 The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without resorting to ...
Boese, A. Daniel +3 more
core +2 more sources
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2010 The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
doaj
Temperature dependence of the hydrogen bond network in Trimethylamine N-oxide and guanidine hydrochloride - water solutions [PDF]
, 2017 We present an X-ray Compton scattering study on aqueous Trimethylamine N-oxide (TMAO) and guanidine hydrochloride solutions (GdnHCl) as a function of temperature. Independent from the concentration of the solvent, Compton profiles almost resemble results
Elbers, Mirko +10 more
core +2 more sources
Identification of novel small molecule inhibitors of ETS transcription factors
FEBS Letters, EarlyView.ETS transcription factors play an essential role in tumourigenesis and are indispensable for sprouting angiogenesis, a hallmark of cancer, which fuels tumour expansion and dissemination. Thus, targeting ETS transcription factor function could represent an effective, multifaceted strategy to block tumour growth. The evolutionarily conserved E‐Twenty‐Six
Shaima Abdalla +9 more
wiley +1 more source
The Characteristics of PD-L1 Inhibitors, from Peptides to Small Molecules
Molecules, 2019 The programmed cell death ligand protein 1 (PD-L1) is a member of the B7 protein family and consists of 290 amino acid residues. The blockade of the PD-1/PD-L1 immune checkpoint pathway is effective in tumor treatment.
Yanwen Zhong +3 more
doaj +1 more source
A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water [PDF]
, 2017 It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects.
arxiv +1 more source
Quasi-one-dimensional hydrogen bonding in nanoconfined ice [PDF]
arXiv, 2023 The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in properties significantly different from bulk water.
arxiv
Improving the mesomorphic behaviour of supramolecular liquid crystals by resonance-assisted hydrogen bonding [PDF]
, 2019 A systematic structure-property relationship study on hydrogen-bonded liquid crystals was performed, revealing the impact of resonance-assisted hydrogen bonds (RAHBs) on the self-assembling behavior of the supramolecular architecture.
Daniliuc C. +6 more
core +1 more source