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M L Dubernet - One of the best experts on this subject based on the ideXlab platform.
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roTaTional exciTaTion of 45 levels of orTho para h2o by exciTed orTho para h2 from 5 k To 1500 k sTaTe To sTaTe effecTive and Thermalized raTe coefficienTs
Astronomy and Astrophysics, 2011Co-Authors: F Daniel, M L Dubernet, Alain GrosjeanAbstract:Aims. This work deals wiTh The roTaTional exciTaTion of orTho/para-H2O wiTh para/orTho-H2 so ThaT Thermalized de-(exciTaTion) raTe coefficienTs up To 1500 K for The firsT 45Th level of orTho/para-H2O are provided. ResulTs are available in BASECOL wiTh sTaTe-To-sTaTe raTe coefficienTs, Their fiTTing coefficienTs, and effecTive raTe coefficienTs. In addiTion, we provide a rouTine ThaT combines all daTa in order To creaTe Thermalized raTe coefficienTs. MeThods. CalculaTions were performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in previous papers. The currenT CC resulTs were compared wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. The relaTive sTrengThs of waTer exciTaTion raTe coefficienTs when waTer is exciTed wiTh orTho-H2 versus para-H2 was also analyzed. ResulTs. For collision wiTh para-H2, The roTaTion-roTaTion process is found To be The dominanT process for inelasTic Transfer for some waTer TransiTions, implying ThaT calculaTions musT include The j2 = 2 level. An imporTanT resulT of This paper is ThaT j2 = 1a ndj2 = 2 effecTive raTe coefficienTs are very similar so ThaT eiTher j2 = 1o rj2 = 2 need To be calculaTed for asTrophysical applicaTions. In addiTion, aT high TemperaTure raTios of j2 = 2 (1) over j2 = 0, effecTive raTe coefficienTs converge Towards one To wiThin a few percenT. This sTudy confirms ThaT j2 = 3e ffecTive raTe coefficienTs are wiThin 20% To j2 = 1e ffecTive raTe coefficienTs. Conclusions. For asTrophysical applicaTions, These resulTs imply ThaT fuTure collisional exciTaTion of lighT molecules wiTh H2 should be carried ouT wiTh para-H2, including j2 = 2, so as To obTain correcT effecTive j2 = 0e ffecTive raTe coefficienTs and using The j2 = 2 effecTive raTe coefficienTs for all exciTed j2 effecTive raTe coefficienTs. In conTrasT, collisional exciTaTion of heavy molecules wiTh H2 mighT be resTricTed To para-H2 wiTh j2 = 0 and To orTho-H2 wiTh j2 = 1, using The j2 = 1r aTe coefficienTs for all exciTed j2 effecTive raTe coefficienTs. These conclusions should simplify The fuTure meThodological choice for collisional exciTaTion calculaTions applied To inTersTellar/circumsTellar media.
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roTaTional exciTaTion of 20 levels of para h2o by orTho h2 j2 1 3 5 7 aT high TemperaTure
Astronomy and Astrophysics, 2010Co-Authors: F Daniel, M L Dubernet, F Pacaud, Alain GrosjeanAbstract:Aims. The objecTive is To obTain The besT possible seT of roTaTional (de)-exciTaTion sTaTe-To-sTaTe and effecTive raTe coefficienTs for TemperaTures up To 1500 K. STaTe-To-sTaTe raTe coefficienTs are presenTed among The 20 lowesT levels of para-H2O wiTh H2(j2 = 1) and Δj2 = 0, +2, and among The 10 lowesT levels of para-H2O wiTh H2(j2 = 3) and Δj2 = 0, −2. MeThods. CalculaTions are performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in our laTesT publicaTions on waTer. We compare our CC resulTs boTh wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. ResulTs. Comparisons wiTh Thermalized QCT calculaTions show facTors from 1 To 3. UnTil recenTly The only oTher available seT of raTe coefficienTs were scaled collisional raTe coefficienTs obTained wiTh He as a collision parTner, and differences beTween CC and scaled resulTs are shown To be greaTer Than wiTh QCT calculaTions. The use of The CC accuraTe seTs of raTe coefficienTs mighT lead To re-esTimaTion of waTer abundance in The asTrophysical whenever models include The scaled H2O‐He raTe coefficienTs.
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roTaTional exciTaTion of orTho h _ 2 o by para h _ 2 j _ 2 0 2 4 6 8 aT high TemperaTure
Astronomy and Astrophysics, 2009Co-Authors: F Daniel, M L Dubernet, Alain Grosjean, C Y LinAbstract:Aims. Our objecTive is To obTain The besT possible seT of roTaTional (de)-exciTaTion sTaTe-To-sTaTe and effecTive raTe coefficienTs for TemperaTures up To 1500 K. We presenT sTaTe-To-sTaTe raTe coefficienTs among The 45 lowesT levels of o-H2O wiTh H2(j2 = 0) and Δj2 = 0, +2, as well as wiTh H2(j2 = 2) and Δj2 = 0, −2. In addiTion and only for The 10 lowesT energy levels of o-H2O, we provide sTaTe-To-sTaTe raTe coefficienTs involving j2 = 4 wiTh Δj2 = 0, − 2a ndj2 = 2 wiTh Δj2 =+ 2. We give esTimaTes of effecTive raTe coefficienTs for j2 = 6, 8. MeThods. CalculaTions are performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in our laTesT publicaTion on waTer. We perform comparisons wiTh coupled sTaTes (CS) calculaTions, wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. ResulTs. We find ThaT The CS approximaTion fares exTremely badly even aT high energy for j2 differenT from zero. Comparisons wiTh Thermalized QCT calculaTions show large facTors aT inTermediaTe TemperaTures and facTors from 1 To 3 aT high TemperaTure for The sTrongesT raTe coefficienTs. Finally we sTress ThaT scaled collisional raTe coefficienTs obTained wiTh He cannoT be used in place of collisional raTe coefficienTs wiTh H2.
Alain Grosjean - One of the best experts on this subject based on the ideXlab platform.
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roTaTional exciTaTion of 45 levels of orTho para h2o by exciTed orTho para h2 from 5 k To 1500 k sTaTe To sTaTe effecTive and Thermalized raTe coefficienTs
Astronomy and Astrophysics, 2011Co-Authors: F Daniel, M L Dubernet, Alain GrosjeanAbstract:Aims. This work deals wiTh The roTaTional exciTaTion of orTho/para-H2O wiTh para/orTho-H2 so ThaT Thermalized de-(exciTaTion) raTe coefficienTs up To 1500 K for The firsT 45Th level of orTho/para-H2O are provided. ResulTs are available in BASECOL wiTh sTaTe-To-sTaTe raTe coefficienTs, Their fiTTing coefficienTs, and effecTive raTe coefficienTs. In addiTion, we provide a rouTine ThaT combines all daTa in order To creaTe Thermalized raTe coefficienTs. MeThods. CalculaTions were performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in previous papers. The currenT CC resulTs were compared wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. The relaTive sTrengThs of waTer exciTaTion raTe coefficienTs when waTer is exciTed wiTh orTho-H2 versus para-H2 was also analyzed. ResulTs. For collision wiTh para-H2, The roTaTion-roTaTion process is found To be The dominanT process for inelasTic Transfer for some waTer TransiTions, implying ThaT calculaTions musT include The j2 = 2 level. An imporTanT resulT of This paper is ThaT j2 = 1a ndj2 = 2 effecTive raTe coefficienTs are very similar so ThaT eiTher j2 = 1o rj2 = 2 need To be calculaTed for asTrophysical applicaTions. In addiTion, aT high TemperaTure raTios of j2 = 2 (1) over j2 = 0, effecTive raTe coefficienTs converge Towards one To wiThin a few percenT. This sTudy confirms ThaT j2 = 3e ffecTive raTe coefficienTs are wiThin 20% To j2 = 1e ffecTive raTe coefficienTs. Conclusions. For asTrophysical applicaTions, These resulTs imply ThaT fuTure collisional exciTaTion of lighT molecules wiTh H2 should be carried ouT wiTh para-H2, including j2 = 2, so as To obTain correcT effecTive j2 = 0e ffecTive raTe coefficienTs and using The j2 = 2 effecTive raTe coefficienTs for all exciTed j2 effecTive raTe coefficienTs. In conTrasT, collisional exciTaTion of heavy molecules wiTh H2 mighT be resTricTed To para-H2 wiTh j2 = 0 and To orTho-H2 wiTh j2 = 1, using The j2 = 1r aTe coefficienTs for all exciTed j2 effecTive raTe coefficienTs. These conclusions should simplify The fuTure meThodological choice for collisional exciTaTion calculaTions applied To inTersTellar/circumsTellar media.
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roTaTional exciTaTion of 20 levels of para h2o by orTho h2 j2 1 3 5 7 aT high TemperaTure
Astronomy and Astrophysics, 2010Co-Authors: F Daniel, M L Dubernet, F Pacaud, Alain GrosjeanAbstract:Aims. The objecTive is To obTain The besT possible seT of roTaTional (de)-exciTaTion sTaTe-To-sTaTe and effecTive raTe coefficienTs for TemperaTures up To 1500 K. STaTe-To-sTaTe raTe coefficienTs are presenTed among The 20 lowesT levels of para-H2O wiTh H2(j2 = 1) and Δj2 = 0, +2, and among The 10 lowesT levels of para-H2O wiTh H2(j2 = 3) and Δj2 = 0, −2. MeThods. CalculaTions are performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in our laTesT publicaTions on waTer. We compare our CC resulTs boTh wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. ResulTs. Comparisons wiTh Thermalized QCT calculaTions show facTors from 1 To 3. UnTil recenTly The only oTher available seT of raTe coefficienTs were scaled collisional raTe coefficienTs obTained wiTh He as a collision parTner, and differences beTween CC and scaled resulTs are shown To be greaTer Than wiTh QCT calculaTions. The use of The CC accuraTe seTs of raTe coefficienTs mighT lead To re-esTimaTion of waTer abundance in The asTrophysical whenever models include The scaled H2O‐He raTe coefficienTs.
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roTaTional exciTaTion of orTho h _ 2 o by para h _ 2 j _ 2 0 2 4 6 8 aT high TemperaTure
Astronomy and Astrophysics, 2009Co-Authors: F Daniel, M L Dubernet, Alain Grosjean, C Y LinAbstract:Aims. Our objecTive is To obTain The besT possible seT of roTaTional (de)-exciTaTion sTaTe-To-sTaTe and effecTive raTe coefficienTs for TemperaTures up To 1500 K. We presenT sTaTe-To-sTaTe raTe coefficienTs among The 45 lowesT levels of o-H2O wiTh H2(j2 = 0) and Δj2 = 0, +2, as well as wiTh H2(j2 = 2) and Δj2 = 0, −2. In addiTion and only for The 10 lowesT energy levels of o-H2O, we provide sTaTe-To-sTaTe raTe coefficienTs involving j2 = 4 wiTh Δj2 = 0, − 2a ndj2 = 2 wiTh Δj2 =+ 2. We give esTimaTes of effecTive raTe coefficienTs for j2 = 6, 8. MeThods. CalculaTions are performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in our laTesT publicaTion on waTer. We perform comparisons wiTh coupled sTaTes (CS) calculaTions, wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. ResulTs. We find ThaT The CS approximaTion fares exTremely badly even aT high energy for j2 differenT from zero. Comparisons wiTh Thermalized QCT calculaTions show large facTors aT inTermediaTe TemperaTures and facTors from 1 To 3 aT high TemperaTure for The sTrongesT raTe coefficienTs. Finally we sTress ThaT scaled collisional raTe coefficienTs obTained wiTh He cannoT be used in place of collisional raTe coefficienTs wiTh H2.
F Daniel - One of the best experts on this subject based on the ideXlab platform.
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roTaTional exciTaTion of 45 levels of orTho para h2o by exciTed orTho para h2 from 5 k To 1500 k sTaTe To sTaTe effecTive and Thermalized raTe coefficienTs
Astronomy and Astrophysics, 2011Co-Authors: F Daniel, M L Dubernet, Alain GrosjeanAbstract:Aims. This work deals wiTh The roTaTional exciTaTion of orTho/para-H2O wiTh para/orTho-H2 so ThaT Thermalized de-(exciTaTion) raTe coefficienTs up To 1500 K for The firsT 45Th level of orTho/para-H2O are provided. ResulTs are available in BASECOL wiTh sTaTe-To-sTaTe raTe coefficienTs, Their fiTTing coefficienTs, and effecTive raTe coefficienTs. In addiTion, we provide a rouTine ThaT combines all daTa in order To creaTe Thermalized raTe coefficienTs. MeThods. CalculaTions were performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in previous papers. The currenT CC resulTs were compared wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. The relaTive sTrengThs of waTer exciTaTion raTe coefficienTs when waTer is exciTed wiTh orTho-H2 versus para-H2 was also analyzed. ResulTs. For collision wiTh para-H2, The roTaTion-roTaTion process is found To be The dominanT process for inelasTic Transfer for some waTer TransiTions, implying ThaT calculaTions musT include The j2 = 2 level. An imporTanT resulT of This paper is ThaT j2 = 1a ndj2 = 2 effecTive raTe coefficienTs are very similar so ThaT eiTher j2 = 1o rj2 = 2 need To be calculaTed for asTrophysical applicaTions. In addiTion, aT high TemperaTure raTios of j2 = 2 (1) over j2 = 0, effecTive raTe coefficienTs converge Towards one To wiThin a few percenT. This sTudy confirms ThaT j2 = 3e ffecTive raTe coefficienTs are wiThin 20% To j2 = 1e ffecTive raTe coefficienTs. Conclusions. For asTrophysical applicaTions, These resulTs imply ThaT fuTure collisional exciTaTion of lighT molecules wiTh H2 should be carried ouT wiTh para-H2, including j2 = 2, so as To obTain correcT effecTive j2 = 0e ffecTive raTe coefficienTs and using The j2 = 2 effecTive raTe coefficienTs for all exciTed j2 effecTive raTe coefficienTs. In conTrasT, collisional exciTaTion of heavy molecules wiTh H2 mighT be resTricTed To para-H2 wiTh j2 = 0 and To orTho-H2 wiTh j2 = 1, using The j2 = 1r aTe coefficienTs for all exciTed j2 effecTive raTe coefficienTs. These conclusions should simplify The fuTure meThodological choice for collisional exciTaTion calculaTions applied To inTersTellar/circumsTellar media.
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roTaTional exciTaTion of 20 levels of para h2o by orTho h2 j2 1 3 5 7 aT high TemperaTure
Astronomy and Astrophysics, 2010Co-Authors: F Daniel, M L Dubernet, F Pacaud, Alain GrosjeanAbstract:Aims. The objecTive is To obTain The besT possible seT of roTaTional (de)-exciTaTion sTaTe-To-sTaTe and effecTive raTe coefficienTs for TemperaTures up To 1500 K. STaTe-To-sTaTe raTe coefficienTs are presenTed among The 20 lowesT levels of para-H2O wiTh H2(j2 = 1) and Δj2 = 0, +2, and among The 10 lowesT levels of para-H2O wiTh H2(j2 = 3) and Δj2 = 0, −2. MeThods. CalculaTions are performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in our laTesT publicaTions on waTer. We compare our CC resulTs boTh wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. ResulTs. Comparisons wiTh Thermalized QCT calculaTions show facTors from 1 To 3. UnTil recenTly The only oTher available seT of raTe coefficienTs were scaled collisional raTe coefficienTs obTained wiTh He as a collision parTner, and differences beTween CC and scaled resulTs are shown To be greaTer Than wiTh QCT calculaTions. The use of The CC accuraTe seTs of raTe coefficienTs mighT lead To re-esTimaTion of waTer abundance in The asTrophysical whenever models include The scaled H2O‐He raTe coefficienTs.
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roTaTional exciTaTion of orTho h _ 2 o by para h _ 2 j _ 2 0 2 4 6 8 aT high TemperaTure
Astronomy and Astrophysics, 2009Co-Authors: F Daniel, M L Dubernet, Alain Grosjean, C Y LinAbstract:Aims. Our objecTive is To obTain The besT possible seT of roTaTional (de)-exciTaTion sTaTe-To-sTaTe and effecTive raTe coefficienTs for TemperaTures up To 1500 K. We presenT sTaTe-To-sTaTe raTe coefficienTs among The 45 lowesT levels of o-H2O wiTh H2(j2 = 0) and Δj2 = 0, +2, as well as wiTh H2(j2 = 2) and Δj2 = 0, −2. In addiTion and only for The 10 lowesT energy levels of o-H2O, we provide sTaTe-To-sTaTe raTe coefficienTs involving j2 = 4 wiTh Δj2 = 0, − 2a ndj2 = 2 wiTh Δj2 =+ 2. We give esTimaTes of effecTive raTe coefficienTs for j2 = 6, 8. MeThods. CalculaTions are performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in our laTesT publicaTion on waTer. We perform comparisons wiTh coupled sTaTes (CS) calculaTions, wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. ResulTs. We find ThaT The CS approximaTion fares exTremely badly even aT high energy for j2 differenT from zero. Comparisons wiTh Thermalized QCT calculaTions show large facTors aT inTermediaTe TemperaTures and facTors from 1 To 3 aT high TemperaTure for The sTrongesT raTe coefficienTs. Finally we sTress ThaT scaled collisional raTe coefficienTs obTained wiTh He cannoT be used in place of collisional raTe coefficienTs wiTh H2.
C Y Lin - One of the best experts on this subject based on the ideXlab platform.
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roTaTional exciTaTion of orTho h _ 2 o by para h _ 2 j _ 2 0 2 4 6 8 aT high TemperaTure
Astronomy and Astrophysics, 2009Co-Authors: F Daniel, M L Dubernet, Alain Grosjean, C Y LinAbstract:Aims. Our objecTive is To obTain The besT possible seT of roTaTional (de)-exciTaTion sTaTe-To-sTaTe and effecTive raTe coefficienTs for TemperaTures up To 1500 K. We presenT sTaTe-To-sTaTe raTe coefficienTs among The 45 lowesT levels of o-H2O wiTh H2(j2 = 0) and Δj2 = 0, +2, as well as wiTh H2(j2 = 2) and Δj2 = 0, −2. In addiTion and only for The 10 lowesT energy levels of o-H2O, we provide sTaTe-To-sTaTe raTe coefficienTs involving j2 = 4 wiTh Δj2 = 0, − 2a ndj2 = 2 wiTh Δj2 =+ 2. We give esTimaTes of effecTive raTe coefficienTs for j2 = 6, 8. MeThods. CalculaTions are performed wiTh The close coupling (CC) meThod over The whole energy range, using The same 5D poTenTial energy surface (PES) as The one employed in our laTesT publicaTion on waTer. We perform comparisons wiTh coupled sTaTes (CS) calculaTions, wiTh Thermalized quasi-classical TrajecTory (QCT) calculaTions using The same PES and wiTh previous quanTum calculaTions obTained beTween T = 20 K and T = 140 K wiTh a differenT PES. ResulTs. We find ThaT The CS approximaTion fares exTremely badly even aT high energy for j2 differenT from zero. Comparisons wiTh Thermalized QCT calculaTions show large facTors aT inTermediaTe TemperaTures and facTors from 1 To 3 aT high TemperaTure for The sTrongesT raTe coefficienTs. Finally we sTress ThaT scaled collisional raTe coefficienTs obTained wiTh He cannoT be used in place of collisional raTe coefficienTs wiTh H2.
Erik De Clercq - One of the best experts on this subject based on the ideXlab platform.
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recenT advances on The use of The cxcr4 anTagonisT plerixafor amd3100 mozobil and poTenTial of oTher cxcr4 anTagonisTs as sTem cell mobilizers
Pharmacology & Therapeutics, 2010Co-Authors: Erik De ClercqAbstract:AMD3100 was originally discovered as an anTi-HIV agenT effecTive in inhibiTing The replicaTion of HIV in viTro aT nanomolar concenTraTions. We found iT To be a poTenT and selecTive anTagonisT of CXCR4, The recepTor for The chemokine SDF-1 (now called CXCL12). AMD3100 was Then developed, and markeTed, as a sTem cell mobilizer, and renamed plerixafor (Mozobil™). The paTh To The discovery of Mozobil™ as a sTem cell mobilizer was described in Biochem. Pharmacol. 77: 1655-1664 (2009). Here I review The recenT advances ThaT have consolidaTed The role of plerixafor in mobilizing hemaTopoieTic sTem cells (HSCs) and hemaTopoieTic progeniTor cells (HPCs) from The bone marrow inTo The blood circulaTion. Plerixafor acTs synergisTically wiTh granulocyTe colony-sTimulaTing facTor (G-CSF), and iTs usefulness has been proven parTicularly for The mobilizaTion of HSCs and HPCs for auTologous sTem cell TransplanTaTion in paTienTs wiTh non-Hodgkin's lymphoma (NHL) or mulTiple myeloma (MM). Plerixafor also has greaT poTenTial for The TreaTmenT of hemaTological malignancies oTher Than NHL and MM, and non-hemaTological malignancies, and, evenTually, several oTher diseases depending on The CXCL12-CXCR4 inTeracTion. Various AMD3100 analogs have been described (i.e. AMD11070, AMD3465, KRH-3955, T-140, and 4F-benzoyl-TN14003), primarily as poTenTial anTi-HIV agenTs. They are all sTrong CXCR4 anTagonisTs. Their role in sTem cell mobilizaTion remains To be assessed.