Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes

Saved in:

Bibliographic Details
Main Author:	Majid Monajjemi
Format:	Artículo científico
Language:	en
Published:	Sociedad Química de México 2005
Subjects:	Multidisciplinaria (Ciencias Naturales y Exactas) HO C&#945 chemical shift ab initio serine hydrogen bonding
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
by: Wagner B. de Almeida
Published: (2005)

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids
by: Cem Burak Yildiz
Published: (2015)

A comparative ab initio Study of the Isomerizations and Hydrolyses of neutral and anionic M-Pyrophosphate Complexes, with M = Ca, Zn
by: William J. McCarthy
Published: (2002)

DFT Theoretical Calculation of the Site Selectivity of Dihydroxylated (5, 0) Zigzag Carbon Nanotube
by: Mostaanzadeh, H., et al.
Published: (2017)

Molecular and multiscale modeling: Review on the theories and applications in chemical engineering
by: Giovanni Morales Medina
Published: (2009)

Why ferroelectricity? synchrotron radiation and ab initio answers
by: F. Espinosa
Published: (2007)

Magnetic properties of Fe nanoclusters: ab initio calculations of FeN, N = 9, 15, 27, 51, and 59
by: G. López
Published: (2006)

Folded Conformations of Maitotoxin
by: Myrna H. Matus
Published: (2008)

Cálculo de primeros principios de las propiedades electrónicas de nitruros del grupo III-V
by: J. Arriaga
Published: (2004)

Microscopic Structure of Nickel-Dopant Centers in Diamond
by: R. Larico
Published: (2006)

Estructura electrónica del compuesto intermetálico CeFeGe3
by: E. Chigo Anota
Published: (2003)

Covalent anion of Li(HF)3 - system. An ab initio study
by: A. F. Jalbout
Published: (2007)

First-principles study of the structural, electronic, and elastic properties of Sc2SiX (X=C, N)
by: M Mebrek
Published: (2021)

Experimental and Theoretical Study of the Products from the Spontaneous Dimerization of DL- and D-Glyceraldehyde
by: Ofelia Collera Zúñiga
Published: (2005)

Preprint of "BEST-CSP benchmark study of polymorphs I and II of sulfamerazine and the perils of polytype polymorphs"
by: Červinka, Ctirad, et al.
Published: (2025)

Calculation of the lattice energy and the energy gap of the magnetic semiconductor MnGa2Se4 using Hartree-Fock and density functional theory methods
by: L. Romero
Published: (2016)

La aproximación LDA+U en la teoría DFT
by: J. F. Rivas Silva
Published: (2004)

Removal of Direct Dyes with Alginic Acid
by: Juan Antonio Lozano-Alvarez
Published: (2015)

Modulating Hydrogen-Bond Networks and Vibrational Frequencies: A New Frontier in Therapeutic Intervention
by: Abdelrazak Mansour Ali, et al.
Published: (2025)

Substituent Effect in para Substituted Osmabenzene Complexes
by: Reza Ghiasi
Published: (2013)

Characterization of the cGMP-dependent protein kinase SmcGK1 of Schistosoma mansoni
by: SILKE LEUTNER
Published: (2011)

Density Functional Theory Analysis of Borazyne Complexes of Ni(B3N3HnF2-n) (CO)2 (n = 0-2)
by: Reza Ghiasi
Published: (2012)

ELECTRON ANGULAR DISTRIBUTIONS IN DISSOCIATIVE PHOTOIONIZATION OF THE HYDROGEN MOLECULE
by: Jhon F. Pérez-Torres
Published: (2009)

Coumarin Derivatives from Loeselia mexicana. Determination of the Anxiolytic Effect of Daphnoretin on Elevated Plus-maze
by: Víctor M. Navarro
Published: (2007)

A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde
by: Vahid Vahabi
Published: (2016)

Conector alternativo para diluição de anestésico e hidroxiapatita de cálcio para preenchimento cutâneo
by: Mariana Hammerschmidt
Published: (2010)

Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface
by: Auburger, Philipp
Published: (2025)

Búsqueda de actividad inhibitoria de tripsina y elastasa en extractos de vegetales autóctonos
by: Laura Macció
Published: (2014)

q-exponential distribution in time correlation function of water hydrogen bonds
by: M. G. Campo
Published: (2009)

Ab Initio Calculation of the Dynamical Properties of PPP and PPV
by: H. W. Leite Alves
Published: (2006)

von Neumann Entropies Analysis in Hilbert Space for the Dissociation Processes of Homonuclear and Heteronuclear Diatomic Molecules
by: Nelson Flores Gallegos
Published: (2008)

Electrochemical Behavior of Ni-Mo Electrocatalyst for Water Electrolysis
by: Suilma Marisela Fernández-Valverde
Published: (2010)

Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico
by: S.F. Figueredo
Published: (2015)

Quantum effects in water: proton kinetic energy maxima in stable and supercooled liquid
by: Antonino Pietropaolo
Published: (2009)

Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes
by: Majid Monajjemi, Fatemeh Mollaamin y Tahereh Karimkeshteh
Published: (2005)

The Rhodathiabenzene and Rhodaoxabenzene: Structure and Bonding and Density Functional Calculations
by: Reza Ghiasi
Published: (2014)

Interpretación de la partición de la energía de muchos cuerpos en agregados de agua formados por la interacción de enlace de hidrógeno
by: H. Diez y Riega
Published: (2006)

The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 Study
by: José Zeferino Ramírez
Published: (2008)

Crystal and molecular structure of N-2-pyridylethyl-N-3-tolylthiourea
by: Dung T. Li
Published: (2004)

if (filemtime($filename) + $maxlifetime < time()) { unlink($filename); $count++; } } return $count; } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ protected function saveSession($sessId, $data): bool { $sessFile = $this->path . '/sess_' . $sessId; if ($handle = fopen($sessFile, 'w')) { $return = false; // Lock the file for exclusive access to avoid issues with multiple // processes writing session simultaneously: if (flock($handle, LOCK_EX)) { $return = fwrite($handle, $data); // Make sure that there's no trailing data by truncating the file to // the correct length: ftruncate($handle, strlen($data)); fflush($handle); flock($handle, LOCK_UN); } fclose($handle); if ($return !== false) { return true; } } // If we got this far, something went wrong with the file output... // It is tempting to throw an exception here, but this code is called // outside of the context of exception handling, so all we can do is // echo a message.

// Anecdotal testing Today and Yesterday seems to indicate destroy() // is called by the garbage collector and everything is good. // Something to keep in mind though. return 0; } /** * Write function that is called when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ public function write($sessId, $data): bool { if ($this->writesDisabled) { return true; } return $this->saveSession($sessId, $data); } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ abstract protected function saveSession($sessId, $data): bool; }

* * @return void */ public function writeClose() { // The assumption is that we're using PHP's ext/session. // session_write_close() will actually overwrite $_SESSION with an // empty array on completion -- which leads to a mismatch between what // is in the storage object and $_SESSION. To get around this, we // temporarily reset $_SESSION to an array, and then re-link it to // the storage object. // // Additionally, while you _can_ write to $_SESSION following a // session_write_close() operation, no changes made to it will be // flushed to the session handler. As such, we now mark the storage // object isImmutable. $storage = $this->getStorage(); if (! $storage->isImmutable()) { $_SESSION = $storage->toArray(true); session_write_close(); $storage->fromArray($_SESSION); $storage->markImmutable(); } } /** * Attempt to set the session name * * If the session has already been started, or if the name provided fails * validation, an exception will be raised. * * @param string $name * @return SessionManager * @throws Exception\InvalidArgumentException */ public function setName($name) { if ($this->sessionExists()) { throw new Exception\InvalidArgumentException( 'Cannot set session name after a session has already started'

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
language	"en"
ui	"standard"
VUFIND_SESSION	"51cf71aba0c0243c8c02223d51b9e8bd"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1789449912.7259 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "51cf71aba0c0243c8c02223d51b9e8bd" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1455}
SessionHelper	Laminas\Stdlib\ArrayObject {#1782}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"language=en; ui=standard; VUFIND_SESSION=51cf71aba0c0243c8c02223d51b9e8bd"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.61"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"16765"
REDIRECT_URL	"/Record/redalyc_47549409/Similar"
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/redalyc_47549409/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1789449912.7214
REQUEST_TIME	1789449912

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
language	"en"
ui	"standard"
VUFIND_SESSION	"51cf71aba0c0243c8c02223d51b9e8bd"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1789449912.7259 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "51cf71aba0c0243c8c02223d51b9e8bd" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1455}
SessionHelper	Laminas\Stdlib\ArrayObject {#1782}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"language=en; ui=standard; VUFIND_SESSION=51cf71aba0c0243c8c02223d51b9e8bd"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.61"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"16765"
REDIRECT_URL	"/Record/redalyc_47549409/Similar"
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/redalyc_47549409/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1789449912.7214
REQUEST_TIME	1789449912

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Similar Items

Similar Items

Environment & details:

Environment & details: